From 0747137412b1947f7e7b6cf55af94d81535da4b1 Mon Sep 17 00:00:00 2001 From: Sulstice Date: Mon, 20 Dec 2021 20:30:01 -0500 Subject: [PATCH] ss-master: added logs --- tests/cgenff/global_chem_test/1/log/trial.log | 19 + .../cgenff/global_chem_test/10/log/trial.log | 8 + .../cgenff/global_chem_test/11/log/trial.log | 380 ++++++++++++++++++ .../cgenff/global_chem_test/12/log/trial.log | 29 ++ .../cgenff/global_chem_test/13/log/trial.log | 338 ++++++++++++++++ tests/cgenff/global_chem_test/14/trial.log | 331 +++++++++++++++ .../cgenff/global_chem_test/15/log/trial.log | 22 + .../cgenff/global_chem_test/16/log/trial.log | 29 ++ .../cgenff/global_chem_test/17/log/trial.log | 33 ++ tests/cgenff/global_chem_test/2/log/trial.log | 89 ++++ tests/cgenff/global_chem_test/3/log/trial.log | 13 + tests/cgenff/global_chem_test/4/log/trial.log | 41 ++ tests/cgenff/global_chem_test/5/log/trial.log | 27 ++ tests/cgenff/global_chem_test/6/log/trial.log | 47 +++ tests/cgenff/global_chem_test/7/log/trial.log | 90 +++++ tests/cgenff/global_chem_test/8/log/trial.log | 76 ++++ tests/cgenff/global_chem_test/9/log/trial.log | 54 +++ .../cgenff/global_chem_test/total_failed.log | 81 ++++ 18 files changed, 1707 insertions(+) create mode 100644 tests/cgenff/global_chem_test/1/log/trial.log create mode 100644 tests/cgenff/global_chem_test/10/log/trial.log create mode 100644 tests/cgenff/global_chem_test/11/log/trial.log create mode 100644 tests/cgenff/global_chem_test/12/log/trial.log create mode 100644 tests/cgenff/global_chem_test/13/log/trial.log create mode 100644 tests/cgenff/global_chem_test/14/trial.log create mode 100644 tests/cgenff/global_chem_test/15/log/trial.log create mode 100644 tests/cgenff/global_chem_test/16/log/trial.log create mode 100644 tests/cgenff/global_chem_test/17/log/trial.log create mode 100644 tests/cgenff/global_chem_test/2/log/trial.log create mode 100644 tests/cgenff/global_chem_test/3/log/trial.log create mode 100644 tests/cgenff/global_chem_test/4/log/trial.log create mode 100644 tests/cgenff/global_chem_test/5/log/trial.log create mode 100644 tests/cgenff/global_chem_test/6/log/trial.log create mode 100644 tests/cgenff/global_chem_test/7/log/trial.log create mode 100644 tests/cgenff/global_chem_test/8/log/trial.log create mode 100644 tests/cgenff/global_chem_test/9/log/trial.log create mode 100644 tests/cgenff/global_chem_test/total_failed.log diff --git a/tests/cgenff/global_chem_test/1/log/trial.log b/tests/cgenff/global_chem_test/1/log/trial.log new file mode 100644 index 00000000..932b6196 --- /dev/null +++ b/tests/cgenff/global_chem_test/1/log/trial.log @@ -0,0 +1,19 @@ +Compound Success: CO , IUPAC Name: serine +Compound Success: CCC(O)=O , IUPAC Name: glutamic +Compound Success: C(C)([H])O , IUPAC Name: threonine +Compound Success: C(CC)([H])C , IUPAC Name: isoleucine +Compound Success: C2CCCN2 , IUPAC Name: proline +Compound Success: CC1=CNC=N1 , IUPAC Name: histidine +Compound Success: C , IUPAC Name: alanine +Compound Success: CCC(N)=O , IUPAC Name: asparagine +Compound Success: CS , IUPAC Name: cysteine +Compound Success: C(C)C , IUPAC Name: valine +Compound Success: CC(C)C , IUPAC Name: leucine +Compound Success: CC(O)=O , IUPAC Name: aspartic +Compound Success: CCC1=CNC2=C1C=CC=C2 , IUPAC Name: tryptophan +Compound Success: CCCCNC(N)=N , IUPAC Name: arginine +Compound Success: CCCCN , IUPAC Name: lysine +Compound Success: CC1=CC=CC=C1 , IUPAC Name: phenylalanine +Compound Success: CC1=CC=C(O)C=C1 , IUPAC Name: tyrosine +Compound Success: CCC(N)=O , IUPAC Name: glutamine +Compound Success: CCSC , IUPAC Name: methionine diff --git a/tests/cgenff/global_chem_test/10/log/trial.log b/tests/cgenff/global_chem_test/10/log/trial.log new file mode 100644 index 00000000..67d2f6d8 --- /dev/null +++ b/tests/cgenff/global_chem_test/10/log/trial.log @@ -0,0 +1,8 @@ +Compound Success: C1=NC=NN1 , IUPAC Name: 1,2,4-triazole +Compound Success: C1=CN=CN1 , IUPAC Name: imidazole +Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine +Compound Success: CC1=NC=CN1 , IUPAC Name: 2-methylimidazole +Compound Success: CN1C=NC=C1 , IUPAC Name: 1-methylimidazole +Compound Success: NC(N1)=NC2=C(N=CN2)C1=O , IUPAC Name: guanine +Compound Success: O=C1N=C(N)C=CN1 , IUPAC Name: cytosine +Compound Success: NC1=NC=NC2=C1N=CN2 , IUPAC Name: adenine diff --git a/tests/cgenff/global_chem_test/11/log/trial.log b/tests/cgenff/global_chem_test/11/log/trial.log new file mode 100644 index 00000000..8b16b181 --- /dev/null +++ b/tests/cgenff/global_chem_test/11/log/trial.log @@ -0,0 +1,380 @@ +Compound Success: OC(C)(C)C , IUPAC Name: 2-methylpropan-2-olCompound Success: N(C)Cc1ccccc1 , IUPAC Name: N-methyl-1-phenylmethanamine +Compound Success: CP(=O)(O)O , IUPAC Name: methylphosphonic +Compound Success: SC , IUPAC Name: thiol +Compound Success: C(=O)NC1CCCCC1 , IUPAC Name: N-cyclohexylformamide +Compound Success: C1COC(N)=N1 , IUPAC Name: 4,5-dihydrooxazol-2-amine +Compound Success: OCCO , IUPAC Name: ethylene +Compound Success: c1cc2ccccc2o1 , IUPAC Name: benzofuran +Compound Success: CN(C)Cc1ccccc1 , IUPAC Name: N,N-dimethyl-1-phenylmethanamine +Compound Success: CNCCO , IUPAC Name: 2-(methylamino)ethan-1-ol +Compound Success: C(=O)NO , IUPAC Name: N-hydroxyformamide +Compound Success: N1CCN(c2ccccn2)CC1 , IUPAC Name: 1-(pyridin-2-yl)piperazine +Compound Success: CCCCCCC , IUPAC Name: heptane +Compound Success: N1CCC(C)CC1 , IUPAC Name: 4-methylpiperidine +Compound Success: C(C)=O , IUPAC Name: acetaldehyde +Compound Success: OCC#C , IUPAC Name: prop-2-yn-1-ol +Compound Success: CC=C , IUPAC Name: prop-1-ene +Compound Success: Nc1ccc(F)cc1 , IUPAC Name: 4-fluoroaniline +Compound Success: OCCCN1CCCCC1 , IUPAC Name: 3-(piperidin-1-yl)propan-1-ol +Compound Success: OCC(=O)O , IUPAC Name: 2-hydroxyacetic +Compound Success: C(=O)c1ccc(Cl)cc1 , IUPAC Name: 4-chlorobenzaldehyde +Compound Success: C=Cc1ccccc1 , IUPAC Name: styrene +Compound Success: Nc1ccccc1C(N)=O , IUPAC Name: 2-aminobenzamide +Compound Success: c1ccc(S(C)(=O)=O)cc1 , IUPAC Name: (methylsulfonyl)benzene +Compound Success: c1cncc2ccccc12 , IUPAC Name: isoquinoline +Compound Success: CC , IUPAC Name: ethane +Compound Success: N1CCCC(O)C1 , IUPAC Name: piperidin-3-ol +Compound Success: C(N)=O , IUPAC Name: formamide +Compound Success: CC1CCCO1 , IUPAC Name: 2-methyltetrahydrofuran +Compound Success: C(=O)c1ccncc1 , IUPAC Name: isonicotinaldehyde +Compound Success: Cn1cncn1 , IUPAC Name: 1-methyl-1H-1,2,4-triazole +Compound Success: NCC1CC1 , IUPAC Name: cyclopropylmethanamine +Compound Success: c1nnc(C)o1 , IUPAC Name: 2-methyl-1,3,4-oxadiazole +Compound Success: c1ccc(OC)c(OC)c1 , IUPAC Name: 1,2-dimethoxybenzene +Compound Success: NC(C)(C)C , IUPAC Name: 2-methylpropan-2-amine +Compound Success: C1CCC1 , IUPAC Name: cyclobutane +Compound Success: Cc1ccccc1Cl , IUPAC Name: 1-chloro-2-methylbenzene +Compound Success: CCCCC(=O)NO , IUPAC Name: N-hydroxypentanamide +Compound Success: CC1CC1 , IUPAC Name: methylcyclopropane +Compound Success: N , IUPAC Name: ammonia +Compound Success: CCCC(=O)O , IUPAC Name: butyric +Compound Success: SCc1ccccc1 , IUPAC Name: phenylmethanethiol +Compound Success: C(O)=CC(=O)C(=O)O , IUPAC Name: 4-hydroxy-2-oxobut-3-enoic +Compound Success: NC(=O)Nc1ccccc1 , IUPAC Name: 1-phenylurea +Compound Success: NC(=O)CC , IUPAC Name: propionamide +Compound Success: SCC , IUPAC Name: ethanethiol +Compound Success: Cc1ccc(Cl)cc1 , IUPAC Name: 1-chloro-4-methylbenzene +Compound Success: Oc1ccc(O)cc1 , IUPAC Name: hydroquinone +Compound Success: c1cc[nH]n1 , IUPAC Name: pyrazole +Compound Success: CC#N , IUPAC Name: acetonitrile +Compound Success: CCN1CCCC1 , IUPAC Name: 1-ethylpyrrolidine +Compound Success: Cc1cccc(OC)c1 , IUPAC Name: 1-methoxy-3-methylbenzene +Compound Success: OCCN(CC)CC , IUPAC Name: 2-(diethylamino)ethan-1-ol +Compound Success: C(=O)Nc1ccncc1 , IUPAC Name: N-(pyridin-4-yl)formamide +Compound Success: Nc1cccnc1 , IUPAC Name: pyridin-3-amine +Compound Success: NC(=O)c1cccnc1 , IUPAC Name: nicotinamide +Compound Success: C(=O)NCCO , IUPAC Name: N-(2-hydroxyethyl)formamide +Compound Success: C(=O)NCC1CC1 , IUPAC Name: N-(cyclopropylmethyl)formamide +Compound Success: N1CCC(OC)CC1 , IUPAC Name: 4-methoxypiperidine +Compound Success: Oc1ccc(F)cc1 , IUPAC Name: 4-fluorophenol +Compound Success: C(=O)NCCOC , IUPAC Name: N-(2-methoxyethyl)formamide +Compound Success: N1CCNCC1 , IUPAC Name: piperazine +Compound Success: CCN(CC)CC , IUPAC Name: triethylamine +Compound Success: CN1CCCC1 , IUPAC Name: 1-methylpyrrolidine +Compound Success: NC(C)=O , IUPAC Name: acetamide +Compound Success: Cc1ccc(F)cc1 , IUPAC Name: 1-fluoro-4-methylbenzene +Compound Success: O , IUPAC Name: waterCompound Success: C(=O)O , IUPAC Name: formic +Compound Success: C(=O)N1CCN(C)CC1 , IUPAC Name: 4-methylpiperazine-1-carbaldehyde +Compound Success: c1cnn(C)c1 , IUPAC Name: 1-methyl-1H-pyrazole +Compound Success: C(=O)NC(C)C , IUPAC Name: N-isopropylformamide +Compound Success: c1ccc(Cl)c(Cl)c1 , IUPAC Name: 1,2-dichlorobenzene +Compound Success: Nc1ccncc1 , IUPAC Name: pyridin-4-amine +Compound Success: c1nc2ccccc2o1 , IUPAC Name: benzooxazole +Compound Failed: I , IUPAC Name: iodine +Compound Success: c1cncnc1 , IUPAC Name: pyrimidine +Compound Success: N1CCCC1=O , IUPAC Name: pyrrolidin-2-one +Compound Success: CC(=O)OC , IUPAC Name: methyl +Compound Success: NC1CC1 , IUPAC Name: cyclopropanamine +Compound Success: c1nc2ccccc2[nH]1 , IUPAC Name: 1H-benzoimidazole +Compound Success: CNC1CC1c1ccccc1 , IUPAC Name: N-methyl-2-phenylcyclopropan-1-amine +Compound Success: C(=O)C=C(O)C(=O)O , IUPAC Name: 2-hydroxy-4-oxobut-2-enoic +Compound Success: c1nnn[nH]1 , IUPAC Name: tetrazole +Compound Success: Cc1ccc(C(F)(F)F)cc1 , IUPAC Name: 1-methyl-4-(trifluoromethyl)benzene +Compound Success: c1cn[nH]c1 , IUPAC Name: 1H-pyrazole +Compound Success: c1ccc(OC)cc1 , IUPAC Name: anisole +Compound Success: C(=O)N1CCCC1 , IUPAC Name: pyrrolidine-1-carbaldehyde +Compound Success: c1ccc2c(c1)OCCO2 , IUPAC Name: 2,3-dihydrobenzo[b][1,4]dioxine +Compound Success: C(=O)NCC , IUPAC Name: N-ethylformamide +Compound Success: C(C)(C)CO , IUPAC Name: 2-methylpropan-1-olCompound Success: c1ccc(OC)nc1 , IUPAC Name: 2-methoxypyridine +Compound Failed: S(=O)(=O)N(C)C , IUPAC Name: N,N-dimethylsulfonic +Compound Success: N1CCC(O)CC1 , IUPAC Name: piperidin-4-ol +Compound Success: C(=O)OCC , IUPAC Name: ethyl +Compound Success: COC , IUPAC Name: methoxymethane +Compound Success: N(C)c1ccccc1 , IUPAC Name: N-methylaniline +Compound Success: C(F)F , IUPAC Name: difluoromethane +Compound Success: C#Cc1cccnc1 , IUPAC Name: 3-ethynylpyridine +Compound Success: C(=O)N(C)C , IUPAC Name: N,N-dimethylformamide +Compound Success: C(=O)NC(C)(C)C , IUPAC Name: N-tert-butylformamide +Compound Success: CC(=O)NO , IUPAC Name: N-hydroxyacetamide +Compound Success: C1CC1 , IUPAC Name: cyclopropane +Compound Success: NCc1ccncc1 , IUPAC Name: pyridin-4-ylmethanamine +Compound Success: Cc1ccncc1 , IUPAC Name: 4-methylpyridine +Compound Success: OCC=C , IUPAC Name: prop-2-en-1-ol +Compound Success: c1ccc(F)c(F)c1 , IUPAC Name: 1,2-difluorobenzene +Compound Failed: S(=O)(=O)c1ccccc1 , IUPAC Name: hydrosulfonylbenzene +Compound Success: NC(=O)OCC , IUPAC Name: ethyl +Compound Success: OC1CCCC1 , IUPAC Name: cyclopentanol +Compound Success: CN1C(=O)c2ccccc2C1=O , IUPAC Name: 2-methylisoindoline-1,3-dione +Compound Success: Cc1ccc(C)cc1 , IUPAC Name: p-xylene +Compound Success: C(=O)c1ccco1 , IUPAC Name: furan-2-carbaldehyde +Compound Success: N1CCC1 , IUPAC Name: azetidine +Compound Success: C1=NCCN1 , IUPAC Name: 4,5-dihydro-1H-imidazole +Compound Success: C1CCOCC1 , IUPAC Name: Tetrahydropyran +Compound Success: c1ccc(Cl)cc1Cl , IUPAC Name: 1,3-dichlorobenzene +Compound Success: NC(=O)C(C)C , IUPAC Name: isobutyramide +Compound Success: Oc1cccc(Cl)c1 , IUPAC Name: 3-chlorophenol +Compound Success: Cc1c(C)n[nH]c1C(=O)O , IUPAC Name: 3,4-dimethyl-1H-pyrazole-5-carboxylic +Compound Success: N=C=S , IUPAC Name: isothiocyanic +Compound Success: Nc1ccc(C)cc1 , IUPAC Name: p-toluidine +Compound Failed: S(=O)(=O)c1ccc(Cl)cc1 , IUPAC Name: 1-chloro-4-hydrosulfonylbenzene +Compound Success: CNC(=O)c1ccccc1 , IUPAC Name: N-methylbenzamide +Compound Success: c1ccc(F)cc1F , IUPAC Name: 1,3-difluorobenzene +Compound Success: c1ccc(O)c(O)c1 , IUPAC Name: pyrocatechol +Compound Success: NC(C)C , IUPAC Name: propan-2-amine +Compound Success: c1ccnc(N)n1 , IUPAC Name: pyrimidin-2-amine +Compound Success: C=C1SC(=S)NC1=O , IUPAC Name: 5-methylene-2-thioxothiazolidin-4-one +Compound Success: c1cccs1 , IUPAC Name: thiophene +Compound Success: c1ccc(Br)cc1 , IUPAC Name: bromobenzene +Compound Success: CCCCCC , IUPAC Name: hexane +Compound Success: c1ncc[nH]1 , IUPAC Name: imidazole +Compound Success: NC(=O)c1cccs1 , IUPAC Name: thiophene-2-carboxamide +Compound Success: OCC , IUPAC Name: ethanol +Compound Failed: S(=O)(=O)N1CCOCC1 , IUPAC Name: 4-hydrosulfonylmorpholine +Compound Success: C#C , IUPAC Name: ethyne +Compound Success: OCCCN(C)C , IUPAC Name: 3-(dimethylamino)propan-1-ol +Compound Success: N1C(=O)C=CC1=O , IUPAC Name: 1H-pyrrole-2,5-dione +Compound Success: c1c(C)noc1C , IUPAC Name: 3,5-dimethylisoxazole +Compound Success: OCCN1CCCCC1 , IUPAC Name: 2-(piperidin-1-yl)ethan-1-ol +Compound Success: c1ccc(OC(C)C)nc1 , IUPAC Name: 2-isopropoxypyridine +Compound Success: NC(P(=O)(O)O)P(=O)(O)O , IUPAC Name: (aminomethylene)bis(phosphonic +Compound Success: NC(=O)NC1CCCCC1 , IUPAC Name: 1-cyclohexylurea +Compound Success: CCOC , IUPAC Name: methoxyethane +Compound Success: C(=O)OC(C)(C)C , IUPAC Name: tert-butyl +Compound Success: c1ncccc1C(F)(F)F , IUPAC Name: 3-(trifluoromethyl)pyridine +Compound Success: NCCOC , IUPAC Name: 2-methoxyethan-1-amine +Compound Success: C=C1SC(=O)NC1=O , IUPAC Name: 5-methylenethiazolidine-2,4-dione +Compound Success: c1cnccn1 , IUPAC Name: pyrazine +Compound Success: OCCc1ccccc1 , IUPAC Name: 2-phenylethan-1-ol +Compound Success: NC(=O)Cc1ccccc1 , IUPAC Name: 2-phenylacetamide +Compound Success: Cc1cccs1 , IUPAC Name: 2-methylthiophene +Compound Success: C1CCN(C(C)=O)CC1 , IUPAC Name: 1-(piperidin-1-yl)ethan-1-one +Compound Success: NC(=O)c1ccccc1 , IUPAC Name: benzamide +Compound Success: NC(=O)c1ccccn1 , IUPAC Name: picolinamide +Compound Success: Cn1ccnc1 , IUPAC Name: 1-methyl-1H-imidazole +Compound Success: Oc1ccc(Cl)cc1 , IUPAC Name: 4-chlorophenol +Compound Success: OCCN1CCCC1 , IUPAC Name: 2-(pyrrolidin-1-yl)ethan-1-ol +Compound Success: CCN1CCCC1C , IUPAC Name: 1-ethyl-2-methylpyrrolidine +Compound Success: NS(=O)(=O)c1ccc(C)cc1 , IUPAC Name: 4-methylbenzenesulfonamide +Compound Success: c1cnco1 , IUPAC Name: oxazole +Compound Success: c1c[nH]c2ccccc12 , IUPAC Name: indole +Compound Success: C1=CCNCC1 , IUPAC Name: 1,2,3,6-tetrahydropyridine +Compound Success: C1CC1c1ccccc1 , IUPAC Name: cyclopropylbenzene +Compound Success: NCc1ccc(OC)cc1 , IUPAC Name: (4-methoxyphenyl)methanamine +Compound Success: CCCN(C)C , IUPAC Name: N,N-dimethylpropan-1-amine +Compound Success: c1ccc(Cl)cc1 , IUPAC Name: chlorobenzene +Compound Success: CCCCCCCC , IUPAC Name: octane +Compound Success: OCCC , IUPAC Name: propan-1-ol +Compound Success: CC(=O)N(C)C , IUPAC Name: N,N-dimethylacetamide +Compound Success: c1nc2ccccc2s1 , IUPAC Name: benzothiazole +Compound Success: OCc1cccnc1 , IUPAC Name: pyridin-3-ylmethanol +Compound Success: c1cc(O)cc(O)c1 , IUPAC Name: resorcinol +Compound Success: COCc1ccccc1 , IUPAC Name: (methoxymethyl)benzene +Compound Success: c1ccc(S(N)(=O)=O)cc1 , IUPAC Name: benzenesulfonamide +Compound Success: OCc1ccccn1 , IUPAC Name: pyridin-2-ylmethanol +Compound Success: c1ccnnc1 , IUPAC Name: pyridazine +Compound Success: CNC(C)C , IUPAC Name: N-methylpropan-2-amine +Compound Success: N1CCN(c2ccccc2)CC1 , IUPAC Name: 1-phenylpiperazine +Compound Success: SC(F)(F)F , IUPAC Name: trifluoromethanethiol +Compound Success: NCc1ccccc1 , IUPAC Name: phenylmethanamine +Compound Success: C#Cc1ccccc1 , IUPAC Name: ethynylbenzene +Compound Failed: Br , IUPAC Name: bromine +Compound Success: C(=O)c1ccc(F)cc1 , IUPAC Name: 4-fluorobenzaldehyde +Compound Success: c1ccc2c(c1)OCO2 , IUPAC Name: 1,3-Benzodioxole +Compound Success: CCc1ccccc1 , IUPAC Name: ethylbenzene +Compound Success: OC(F)(F)F , IUPAC Name: trifluoromethanol +Compound Success: c1ccc(F)cn1 , IUPAC Name: 3-fluoropyridine +Compound Success: C(=O)OC , IUPAC Name: methyl +Compound Success: OCCF , IUPAC Name: 2-fluoroethan-1-ol +Compound Success: NC(N)=O , IUPAC Name: urea +Compound Success: Nc1ccccc1 , IUPAC Name: aniline +Compound Success: CNC(C)=O , IUPAC Name: N-methylacetamide +Compound Success: NCCCO , IUPAC Name: 3-aminopropan-1-ol +Compound Success: NC , IUPAC Name: methanamine +Compound Success: NCCN(C)C , IUPAC Name: N1,N1-dimethylethane-1,2-diamine +Compound Success: NCc1cccs1 , IUPAC Name: thiophen-2-ylmethanamine +Compound Success: c1ccc(C(F)(F)F)cc1 , IUPAC Name: (trifluoromethyl)benzene +Compound Success: c1nccc(C(F)(F)F)n1 , IUPAC Name: 4-(trifluoromethyl)pyrimidine +Compound Success: OCC1CC1 , IUPAC Name: cyclopropylmethanol +Compound Success: N(C)C , IUPAC Name: dimethylamine +Compound Success: c1nccs1 , IUPAC Name: thiazole +Compound Success: NC(=O)OC(C)(C)C , IUPAC Name: tert-butyl +Compound Success: c1nn[nH]n1 , IUPAC Name: 2H-tetrazole +Compound Success: C(C)C , IUPAC Name: propane +Compound Success: N1CCCC1 , IUPAC Name: pyrrolidine +Compound Success: c1ccc(OCC)cc1 , IUPAC Name: ethoxybenzene +Compound Success: OCC(F)(F)F , IUPAC Name: 2,2,2-trifluoroethan-1-ol +Compound Success: Nc1nccs1 , IUPAC Name: thiazol-2-amine +Compound Success: CCN(C)C , IUPAC Name: N,N-dimethylethanamine +Compound Success: CCN1CCCCC1 , IUPAC Name: 1-ethylpiperidine +Compound Success: c1ccco1 , IUPAC Name: furan +Compound Success: N1CCN(C(C)=O)CC1 , IUPAC Name: 1-Acetylpiperazine +Compound Success: NS(C)(=O)=O , IUPAC Name: methanesulfonamide +Compound Success: C(=O)NCCCC , IUPAC Name: N-butylformamide +Compound Success: OCCCC , IUPAC Name: butan-1-ol +Compound Success: NC(=O)C1CC1 , IUPAC Name: cyclopropanecarboxamide +Compound Success: C(=O)N1CCOCC1 , IUPAC Name: morpholine-4-carbaldehyde +Compound Success: C12CC3CC(CC(C3)C1)C2 , IUPAC Name: adamantane +Compound Success: NCCc1ccccc1 , IUPAC Name: 2-phenylethan-1-amine +Compound Success: Cc1cccc(Cl)c1 , IUPAC Name: 1-chloro-3-methylbenzene +Compound Success: Cc1ccc(OC)cc1 , IUPAC Name: 1-methoxy-4-methylbenzene +Compound Success: c1ccc(C(=O)O)cc1 , IUPAC Name: benzoic +Compound Success: Cc1cccc(F)c1 , IUPAC Name: 1-fluoro-3-methylbenzene +Compound Success: Oc1ccc(OC)cc1 , IUPAC Name: 4-methoxyphenol +Compound Failed: F , IUPAC Name: fluorine +Compound Success: c1cc2ccccc2s1 , IUPAC Name: benzothiophene +Compound Success: C(=O)Nc1ccccc1 , IUPAC Name: N-phenylformamide +Compound Success: C=NO , IUPAC Name: formaldehyde +Compound Success: N1CCC(N2CCCC2)CC1 , IUPAC Name: 4-(pyrrolidin-1-yl)piperidine +Compound Success: OC , IUPAC Name: methanol +Compound Success: CCNC(C)=O , IUPAC Name: N-ethylacetamide +Compound Success: CS(C)(=O)=O , IUPAC Name: (methylsulfonyl)methane +Compound Success: c1ccc(C(C)C)cc1 , IUPAC Name: cumene +Compound Success: Cc1ccccn1 , IUPAC Name: 2-methylpyridine +Compound Success: Oc1cccc(C)c1 , IUPAC Name: m-cresol +Compound Success: C=C , IUPAC Name: ethene +Compound Success: c1cncc(OC)c1 , IUPAC Name: 3-methoxypyridine +Compound Success: C(C)(C)C , IUPAC Name: isobutane +Compound Success: c1ccc(N)nc1 , IUPAC Name: pyridin-2-amine +Compound Success: c1nc2cc(C(N)=O)ccc2[nH]1 , IUPAC Name: 1H-benzo[d]imidazole-5-carboxamide +Compound Success: c1ccc(C(F)(F)F)nc1 , IUPAC Name: 2-(trifluoromethyl)pyridine +Compound Success: C(=O)NC1CC1 , IUPAC Name: N-cyclopropylformamide +Compound Success: Cc1cccnc1 , IUPAC Name: 3-methylpyridine +Compound Success: Oc1ccccc1 , IUPAC Name: phenol +Compound Success: N1CCCN(C)CC1 , IUPAC Name: 1-methyl-1,4-diazepane +Compound Success: C=CC(=O)O , IUPAC Name: acrylic +Compound Success: c1ccc(NC(C)=O)cc1 , IUPAC Name: N-phenylacetamide +Compound Success: N1CCc2ccccc2C1 , IUPAC Name: 1,2,3,4-tetrahydroisoquinoline +Compound Success: Cn1nc(OC)oc1=O , IUPAC Name: 5-methoxy-3-methyl-1,3,4-oxadiazol-2(3H)-one +Compound Success: NCCCC , IUPAC Name: butan-1-amine +Compound Success: Nc1ccc(OC)cc1 , IUPAC Name: 4-methoxyaniline +Compound Success: NC(=O)c1ccncc1 , IUPAC Name: isonicotinamide +Compound Success: N1CCC(O)C1 , IUPAC Name: pyrrolidin-3-ol +Compound Success: C=CC(=O)NO , IUPAC Name: N-hydroxyacrylamide +Compound Success: CCl , IUPAC Name: chloromethane +Compound Success: c1ccc(F)cc1 , IUPAC Name: flurobenzene +Compound Success: Cc1ccc(Cl)c(Cl)c1 , IUPAC Name: 1,2-dichloro-4-methylbenzene +Compound Success: NC(=O)c1ccco1 , IUPAC Name: furan-2-carboxamide +Compound Success: N1CCN(C)CC1 , IUPAC Name: 1-methylpiperazine +Compound Success: c1ccc(OC(C)C)cc1 , IUPAC Name: isopropoxybenzene +Compound Success: NC1CCCCC1 , IUPAC Name: cyclohexanamine +Compound Success: C(=O)NCCc1ccccc1 , IUPAC Name: N-phenethylformamide +Compound Success: N1CCS(=O)(=O)CC1 , IUPAC Name: thiomorpholine +Compound Success: Nc1ccc(Cl)cc1 , IUPAC Name: 4-chloroaniline +Compound Success: CCCCC , IUPAC Name: pentane +Compound Success: C(=O)c1ccc(C)cc1 , IUPAC Name: 4-methylbenzaldehyde +Compound Failed: P(=O)(O)O , IUPAC Name: phosphonic +Compound Success: C(C)=NNC(N)=S , IUPAC Name: 2-ethylidenehydrazine-1-carbothioamide +Compound Success: C(=O)CC , IUPAC Name: propionaldehyde +Compound Success: c1ccc(Cl)s1 , IUPAC Name: 2-chlorothiophene +Compound Success: CCNC , IUPAC Name: N-methylethanamine +Compound Success: c1cnc(N)cn1 , IUPAC Name: pyrazin-2-amine +Compound Success: C(=O)OCc1ccccc1 , IUPAC Name: benzyl +Compound Failed: C(F)(F)F , IUPAC Name: fluroform +Compound Success: C(=O)Nc1ccc(F)cc1 , IUPAC Name: N-(4-fluorophenyl)formamide +Compound Success: NC(=O)Nc1ccc(Cl)cc1 , IUPAC Name: 1-(4-chlorophenyl)urea +Compound Success: OCC1CCCO1 , IUPAC Name: (tetrahydrofuran-2-yl)methanol +Compound Success: N1CCC(CO)CC1 , IUPAC Name: piperidin-4-ylmethanol +Compound Success: CN1CCCCC1 , IUPAC Name: 1-methylpiperidine +Compound Success: c1csc(C)n1 , IUPAC Name: 2-methylthiazole +Compound Success: CCN1CCOCC1 , IUPAC Name: 4-ethylmorpholine +Compound Success: NCCO , IUPAC Name: 2-aminoethan-1-ol +Compound Success: N1CCN(CC)CC1 , IUPAC Name: 1-ethylpiperazine +Compound Failed: S(C)(=O)=O , IUPAC Name: hydrosulfonylmethane +Compound Success: OCCN(C)C , IUPAC Name: 2-(dimethylamino)ethan-1-ol +Compound Success: C(=O)NCc1ccccc1 , IUPAC Name: N-benzylformamide +Compound Success: c1ccc(N2CCOCC2)cc1 , IUPAC Name: 4-phenylmorpholine +Compound Success: c1ccc(OC(F)(F)F)cc1 , IUPAC Name: (trifluoromethoxy)benzene +Compound Success: S , IUPAC Name: hydrogen +Compound Success: NCCN , IUPAC Name: ethane-1,2-diamine +Compound Success: c1ccc(C(C)(C)C)cc1 , IUPAC Name: tert-butylbenzene +Compound Success: NC(=O)CCC , IUPAC Name: butyramide +Compound Success: Sc1ccccc1 , IUPAC Name: benzenethiol +Compound Success: c1cccnc1 , IUPAC Name: pyridine +Compound Success: B(O)O , IUPAC Name: boronic +Compound Success: NC(=O)c1ccc(OC)cc1 , IUPAC Name: 4-methoxybenzamide +Compound Success: c1ccc2[nH]ncc2c1 , IUPAC Name: indazole +Compound Success: C(=O)NN , IUPAC Name: formohydrazide +Compound Success: C(=O)c1ccc(OC)cc1 , IUPAC Name: 4-methoxybenzaldehyde +Compound Success: NC(=S)Nc1ccccc1 , IUPAC Name: 1-phenylthiourea +Compound Success: C1CCCO1 , IUPAC Name: tetrahydrofuran +Compound Success: N=[N+]=N , IUPAC Name: triaza-1,2-dien-2-ium +Compound Success: NC(=O)C1CCCCC1 , IUPAC Name: cyclohexanecarboxamide +Compound Success: OCCN1CCOCC1 , IUPAC Name: 2-morpholinoethan-1-ol +Compound Success: OCCCN1CCCC1 , IUPAC Name: 3-(pyrrolidin-1-yl)propan-1-ol +Compound Success: CF , IUPAC Name: fluoromethane +Compound Success: NS(N)(=O)=O , IUPAC Name: sulfuric +Compound Success: CCC(=O)O , IUPAC Name: propionic +Compound Success: C(=O)c1cccs1 , IUPAC Name: thiophene-2-carbaldehyde +Compound Success: Oc1ccc(Cl)cc1O , IUPAC Name: 4-chlorobenzene-1,2-diol +Compound Success: N(CC)CC , IUPAC Name: diethylamine +Compound Success: Cc1ccc2ccccc2c1 , IUPAC Name: 2-methylnaphthalene +Compound Success: c1ccc(N(C)C)cc1 , IUPAC Name: N,N-dimethylaniline +Compound Success: c1ccc(C)c(C)c1 , IUPAC Name: o-xylene +Compound Success: C(=O)NC1CCCC1 , IUPAC Name: N-cyclopentylformamide +Compound Success: N1CCOCC1 , IUPAC Name: morpholine +Compound Success: C(=O)NC , IUPAC Name: N-methylformamide +Compound Success: CCCN , IUPAC Name: propan-1-amine +Compound Success: c1ccc2ccccc2c1 , IUPAC Name: naphthalene +Compound Success: NN , IUPAC Name: hydrazine +Compound Success: CN(C)C , IUPAC Name: trimethylamine +Compound Success: CCC(=O)NO , IUPAC Name: N-hydroxypropionamide +Compound Success: NCCN1CCOCC1 , IUPAC Name: 2-morpholinoethan-1-amine +Compound Failed: S(N)(=O)=O , IUPAC Name: sulfonic +Compound Success: C(=O)Nc1ccc(Cl)cc1 , IUPAC Name: N-(4-chlorophenyl)formamide +Compound Success: N1CCN(CCO)CC1 , IUPAC Name: 2-(piperazin-1-yl)ethan-1-ol +Compound Success: c1ccc(-c2ccccc2)cc1 , IUPAC Name: biphenyl +Compound Failed: Cl , IUPAC Name: chlorine +Compound Success: N1CCC(N(C)C)C1 , IUPAC Name: N,N-dimethylpyrrolidin-3-amine +Compound Success: OC(F)F , IUPAC Name: difluoromethanol +Compound Success: NC(=O)C=C , IUPAC Name: acrylamide +Compound Success: C(=O)c1ccccc1 , IUPAC Name: benzaldehyde +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane +Compound Success: CC(=O)O , IUPAC Name: acetic +Compound Success: c1ccc(C#N)cc1 , IUPAC Name: benzonitrile +Compound Success: NC1CCCC1 , IUPAC Name: cyclopentanamine +Compound Success: C(=N)N , IUPAC Name: formimidamide +Compound Success: CC(N)C(=O)O , IUPAC Name: alanine +Compound Success: [N+](=O)[O-] , IUPAC Name: nitro +Compound Success: Cc1c[nH]cn1 , IUPAC Name: 4-methyl-1H-imidazole +Compound Success: CN(CC)CC , IUPAC Name: N-ethyl-N-methylethanamine +Compound Success: N1CCCCC1 , IUPAC Name: piperidine +Compound Success: NCc1cccnc1 , IUPAC Name: pyridin-3-ylmethanamine +Compound Failed: S(=O)(=O)CC , IUPAC Name: hydrosulfonylethane +Compound Success: Oc1cccnc1 , IUPAC Name: pyridin-3-ol +Compound Success: c1ccc(Cl)nc1 , IUPAC Name: 2-chloropyridine +Compound Success: C(=O)Nc1cccnc1 , IUPAC Name: N-(pyridin-3-yl)formamide +Compound Success: OC1CCN(C)CC1 , IUPAC Name: 1-methylpiperidin-4-ol +Compound Success: CN1CCN(C)CC1 , IUPAC Name: 1,4-dimethylpiperazine +Compound Success: C(=O)C(F)(F)F , IUPAC Name: 2,2,2-trifluoroacetaldehyde +Compound Success: CCN , IUPAC Name: ethanamine +Compound Success: c1ccc(C(C)=O)cc1 , IUPAC Name: acetophenone +Compound Success: c1ccc(C(=O)OC)cc1 , IUPAC Name: methyl +Compound Success: CN(C)C1CCNCC1 , IUPAC Name: N,N-dimethylpiperidin-4-amine +Compound Success: C(F)(F)P(=O)(O)O , IUPAC Name: (difluoromethyl)phosphonic +Compound Success: C(=O)N1CCCCC1 , IUPAC Name: piperidine-1-carbaldehyde +Compound Success: c1cc(OC)cc(OC)c1 , IUPAC Name: 1,3-dimethoxybenzene +Compound Success: CCCC , IUPAC Name: butane +Compound Success: C(=O)NCCC , IUPAC Name: N-propylformamide +Compound Success: N1CCC2CN(C)CC21 , IUPAC Name: 5-methyloctahydropyrrolo[3,4-b]pyrrole +Compound Success: OCCOC , IUPAC Name: 2-methoxyethan-1-ol +Compound Success: OCc1ccccc1 , IUPAC Name: phenylmethanol +Compound Success: CCCc1ccccc1 , IUPAC Name: propylbenzene +Compound Success: B1OC(C)(C)C(C)(C)O1 , IUPAC Name: 4,4,5,5-tetramethyl-1,3,2-dioxaborolane +Compound Success: NC(=O)NCC , IUPAC Name: 1-ethylurea +Compound Success: C#Cc1ccccn1 , IUPAC Name: 2-ethynylpyridine +Compound Success: CC(F)(F)F , IUPAC Name: 1,1,1-trifluoroethane +Compound Success: c1ccc([N+](=O)[O-])cc1 , IUPAC Name: nitrobenzene +Compound Success: c1cnc2ccccc2c1 , IUPAC Name: quinoline +Compound Failed: C=O , IUPAC Name: formaldehyde +Compound Failed: C#N , IUPAC Name: acetonitrile +Compound Success: Cc1ccccc1 , IUPAC Name: toulene +Compound Success: C(=O)N(CC)CC , IUPAC Name: N,N-diethylformamide +Compound Success: Cc1ccccc1OC , IUPAC Name: 1-methoxy-2-methylbenzene +Compound Success: CC1CCCCC1 , IUPAC Name: methylcyclohexane +Compound Success: OC(C)C , IUPAC Name: propan-2-olCompound Success: CCC(C)C , IUPAC Name: isopentane +Compound Success: OCCCN1CCOCC1 , IUPAC Name: 3-morpholinopropan-1-ol +Compound Success: C1CCCC1 , IUPAC Name: cyclopentane +Compound Success: CN1CCOCC1 , IUPAC Name: 4-methylmorpholineCompound Success: CNC1CCCC1 , IUPAC Name: N-methylcyclopentanamine +Compound Success: OCc1ccncc1 , IUPAC Name: pyridin-4-ylmethanol +Compound Success: c1ccc(OC)c(F)c1 , IUPAC Name: 1-fluoro-2-methoxybenzene +Compound Success: OS(N)(=O)=O , IUPAC Name: sulfamic diff --git a/tests/cgenff/global_chem_test/12/log/trial.log b/tests/cgenff/global_chem_test/12/log/trial.log new file mode 100644 index 00000000..b98e9885 --- /dev/null +++ b/tests/cgenff/global_chem_test/12/log/trial.log @@ -0,0 +1,29 @@ +Compound Failed: O=S(N)=O , IUPAC Name: sulfonamide +Compound Success: CC(CCl)=O , IUPAC Name: alpha-halomethyl +Compound Success: [N-]=C=S , IUPAC Name: isothicyanate +Compound Success: C[N+]1=CC=CO1 , IUPAC Name: n-methyl +Compound Failed: NC(C=C=C)=O , IUPAC Name: allenamide +Compound Success: O=C(C)[H] , IUPAC Name: aldehyde +Compound Success: C#CC(N)=O , IUPAC Name: propiolamide +Compound Success: O=S(C12CC1C2)(C3=CC=CC=C3)=O , IUPAC Name: arylsulfonyl +Compound Success: O=C(C)C(C#N)=C , IUPAC Name: cyanoenone +Compound Success: O1NC1 , IUPAC Name: oxaziridine +Compound Success: NC(CCl)=O , IUPAC Name: alpha-haloamide +Compound Success: O=S(OCCCCC)(F)=O , IUPAC Name: aryl +Compound Success: C1CO1 , IUPAC Name: epoxide +Compound Success: C=CC(N)=O , IUPAC Name: acrylamide +Compound Success: NC#N , IUPAC Name: cyanamide +Compound Success: C#CCC(N)=O , IUPAC Name: propargylamide +Compound Success: NC(/C=C/CC(OC)=O)=O , IUPAC Name: fumarate +Compound Failed: CS=O , IUPAC Name: sulfone +Compound Success: O=C(C1=CC=CC=C1B(O)O)C , IUPAC Name: 2-carbonyl +Compound Success: O=C(CCl)OC , IUPAC Name: alpha-haloester +Compound Success: CC[N+]([O-])=O , IUPAC Name: nitroalkane +Compound Success: O=C(C)C , IUPAC Name: ketone +Compound Success: C#CC#N , IUPAC Name: propiolonitrile +Compound Failed: O=S(F)=O , IUPAC Name: sulfonyl +Compound Success: CBr , IUPAC Name: haloalkane +Compound Success: N#CC , IUPAC Name: nitrile +Compound Success: CC(OC)=O , IUPAC Name: ester +Compound Success: N1CC1 , IUPAC Name: aziridine +Compound Success: N=S(F)(F)=O , IUPAC Name: sulfonimidoyl diff --git a/tests/cgenff/global_chem_test/13/log/trial.log b/tests/cgenff/global_chem_test/13/log/trial.log new file mode 100644 index 00000000..b1231d34 --- /dev/null +++ b/tests/cgenff/global_chem_test/13/log/trial.log @@ -0,0 +1,338 @@ +Compound Success: O=COC(C)(C)C , IUPAC Name: boc +Compound Success: O=COCC(C1=CC=CC=C1[N+]([O-])=O)C , IUPAC Name: 2-(2-nitrophenyl)propyloxycarbonyl +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexyl; +Compound Success: C12=CC=CC=C1CCC3=C(C=CC=C3)C2 , IUPAC Name: 5-dibenzosuberyl +Compound Success: CC1=CC(OC)=CC(OC)=C1 , IUPAC Name: 2-4-dimethyoxybenzyl +Compound Success: CC(C1=CC=C(O)C=C1)=O , IUPAC Name: p-hydroxyphenacyl +Compound Success: ClC1=CC=CC=C1C(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: 2-cl-trt +Compound Success: CC1(C)NC(C(O)=O)CO1 , IUPAC Name: pseudoprolines +Compound Success: CC(C)C/C=C1C(CC(C)(C)CC\1=O)=O , IUPAC Name: ivdde +Compound Success: CC1=CC=C(OC)C=C1O , IUPAC Name: 2-hydroxy-4-methoxybenzyl +Compound Success: CC=C , IUPAC Name: allyl +Compound Success: O=COCC1=CC=CC=C1Br , IUPAC Name: 2-bromobenzyloxycarbonyl +Compound Success: ClC1=CC=CC=C1C(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: 2-chlorotrityl +Compound Success: O=C(C1=C(OC)C=CC=C1OC)N2C=CN=C2 , IUPAC Name: dmbz +Compound Success: N1(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=CN=C1 , IUPAC Name: ntrt +Compound Success: O=COC(SSC1=CC=CC=C1)C , IUPAC Name: phdec +Compound Success: O=C1OC(C(C(F)(F)F)C(F)(F)F)NC1 , IUPAC Name: hexafluoroacetone +Compound Success: CC(C)C , IUPAC Name: tert-butyl +Compound Success: CC1=CC=C(OC)C=C1OC , IUPAC Name: 2,4-dimethoxybenzyl +Compound Success: O=COC1CCCCC1 , IUPAC Name: cyclohexyloxycarbonyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: O=C(OC1C(C=CC=C2)=C2C3=C1C=CC=C3)N4C=CN=C4 , IUPAC Name: N-9-fluorenylmethoxycarbonyl +Compound Success: CCC(C)CC , IUPAC Name: b-3-methylpent-3-yl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: benzyl +Compound Success: O=COC(C)(C)C , IUPAC Name: boc +Compound Success: C#COC(C)=O , IUPAC Name: propargyloxycarbonyl +Compound Success: CC1=CC(C2COC=O)=C(C=C1)C3=C2C=C(C(C)(C)C)C=C3 , IUPAC Name: 2,7-di-tert-butyl-fmoc +Compound Success: O=COCC=C , IUPAC Name: allyloxycarbonyl +Compound Success: CC(Cl)(Cl)Cl , IUPAC Name: tce +Compound Success: O=COC(C)(C)C , IUPAC Name: boc +Compound Success: COC(C=C1CC2)=CC=C1CC3=C2C=CC=C3 , IUPAC Name: 2-methoxy-5-dibenzosuberyl +Compound Success: CC(C)C , IUPAC Name: bu +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: tmob +Compound Success: CC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: mtt +Compound Failed: CC(C)([Si](C)(C)C)C , IUPAC Name: 2-(trimethylsilyl)isopropyl +Compound Success: COC1=CC(C(C)(OC=O)C)=CC(OC)=C1 , IUPAC Name: 3,5-dimethoxyphenylisoproxycarbonyl +Compound Failed: CC([Si](C1=CC=CC=C1)C2=CC=CC=C2)(C)C , IUPAC Name: tbdps +Compound Success: CC(C)C1=CC=CC=C1 , IUPAC Name: 2-ph-pr +Compound Success: C12=CC=CC=C1CCC3C=CC=CC3=C2 , IUPAC Name: 5-dibenzosuberenyl +Compound Success: C1(CC2=C(C=CC=C2)O3)=C3C=CC=C1 , IUPAC Name: 9-xanthenyl +Compound Success: C[C@H]1[C@H](C(C)C)CC[C@@H](C)C1 , IUPAC Name: b-menthyl +Compound Success: CC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: o-nitrobenzylCompound Success: CC(C)C , IUPAC Name: tert-butyl +Compound Success: CC(C)C1=CC=CC=C1 , IUPAC Name: 2-ph-pr +Compound Success: N[Co](N)(N)(N)(Cl)(Cl)N , IUPAC Name: pentaaminecobalt_III +Compound Success: CNC(C)=O , IUPAC Name: acetamidomethylCompound Success: CC1=CC=CC=C1 , IUPAC Name: benzyl +Compound Success: CC1=CC=NC=C1 , IUPAC Name: 4-picolyl +Compound Success: CC(C)(S)C , IUPAC Name: sbu +Compound Success: COC1=CC=C(C=C1)CC2=CC=C(OC)C=C2 , IUPAC Name: 4,4-dimethoxybenzhydryl +Compound Success: CC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: mtt +Compound Success: O=C(/N=C(NC(OCC1=CC=CC=C1)=O)\N)OCC2=CC=CC=C2 , IUPAC Name: w,w-bis-benzyloxycarbonyl +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nitrobenzenesulfonyl +Compound Success: CC , IUPAC Name: ethyl +Compound Success: O=CC(F)(F)F , IUPAC Name: trifluoroacetyl +Compound Success: ClC1=CC=CC=C1C(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: 2-chlorotrityl +Compound Success: CC(CC(/C1=C(NC2=CC=C(C)C=C2)/CC(C)C)=O)(C)CC1=O , IUPAC Name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl +Compound Success: O=COCC1=CC=CC=C1Cl , IUPAC Name: cl-z +Compound Success: C1CCCCC1 , IUPAC Name: chx +Compound Success: O=COC(C)(C)C , IUPAC Name: tert-butyloxycarbonyl +Compound Success: O=COCC1=CC2=CC=CC=C2S1(=O)=O , IUPAC Name: bsmoc +Compound Success: CC1=CC=C(OC)C=C1[N+]([O-])=O , IUPAC Name: 4-methoxy-2-nitro-benzyl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: bn +Compound Success: O=COCC(Cl)(Cl)Cl , IUPAC Name: 2,2,2-trichloroethyloxycarbonyl +Compound Success: O=S(N1C=CN=C1)(C2=CC=C(C)C=C2)=O , IUPAC Name: n-tosyl +Compound Success: [#7]-[Co](-[#7])(-[#7])(-[#7])(-[#17])(-[#17])-[#7] , IUPAC Name: pentaaminecobalt_III +Compound Success: COC(C=C1)=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 , IUPAC Name: n-monomethoxytrityl +Compound Success: COC1=CC(C(C)(OC=O)C)=CC(OC)=C1 , IUPAC Name: ddz +Compound Success: [N+]1(COCC2=CC=CC=C2)=CNC=C1 , IUPAC Name: n-benzyloxymethyl +Compound Success: O=COCC1=CC=CC=C1 , IUPAC Name: Z +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluorenylmethyl +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: tmob +Compound Success: C , IUPAC Name: me +Compound Success: CC(N)=O , IUPAC Name: carbamoylmethyl +Compound Success: CC(N)=O , IUPAC Name: cam +Compound Success: COC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: monomethoxytrityl +Compound Success: O=CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=O , IUPAC Name: tetrachlorophthaloyl +Compound Success: O=COC(SSC1=NC=CC=C1)C , IUPAC Name: 2-pyridyldisulphanylethyloxycarbonyl +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fmoc +Compound Success: CC(C=C1)=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 , IUPAC Name: nmmt +Compound Success: CC=C , IUPAC Name: al +Compound Failed: O=CSS[C]=O , IUPAC Name: dithiasuccinoyl +Compound Success: CC1=CC=CC=C1Br , IUPAC Name: brbn +Compound Success: O=COCC1=C([N+]([O-])=O)C=C(OC)C(OC)=C1 , IUPAC Name: 4-nitroveratryloxycarbonyl +Compound Success: CC1=CC=C(OC)C=C1OC , IUPAC Name: dmb +Compound Success: O=C(C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)N2C=CN=C2 , IUPAC Name: dnp +Compound Success: C#COC(C)=O , IUPAC Name: propargyloxycarbonyl +Compound Success: O=COCC1=C([N+]([O-])=O)C=C(OC)C(OC)=C1 , IUPAC Name: nvoc +Compound Success: O=COC(S(=O)(CC)=O)C , IUPAC Name: esc +Compound Success: O=C(OC(C(C)C)C(C)C)N1C=CN=C1 , IUPAC Name: ndoc +Compound Success: O=CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=O , IUPAC Name: tcp +Compound Success: SC1=NC=CC=C1[N+]([O-])=O , IUPAC Name: npys +Compound Success: CC1=CC=CC=C1 , IUPAC Name: bn +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: ptmse +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: tmob +Compound Success: CC(C)(OC(/N=C(NC(OC(C)(C)C)=O)\N)=O)C , IUPAC Name: w,w-bis-tert-butyloxycarbonyl +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fmoc +Compound Success: O=CC(F)(F)F , IUPAC Name: tfa +Compound Success: SC1=NC=CC=C1[N+]([O-])=O , IUPAC Name: 3-nitro-2-pyridinesulfenyl +Compound Success: SC1=NC=CC=C1 , IUPAC Name: 2-pyridinesulfenyl +Compound Success: CC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: onb +Compound Success: O=COC(SSC1=CC=CC=C1)C , IUPAC Name: phenyldisulphanylethyloxycarbonyl +Compound Success: CC1=CC=C(OCCOCCOCCOC)C=C1 , IUPAC Name: 4-(3,6,9-trioxadecyl)oxybenzyl +Compound Success: O=COCC=C , IUPAC Name: alloc +Compound Success: CC1=CC=CC=C1Br , IUPAC Name: 2-bromobenzyl +Compound Success: CC(C)C , IUPAC Name: tert-butyl +Compound Success: C1(CC2=C(C=CC=C2)O3)=C3C=CC=C1 , IUPAC Name: 9-xanthenyl +Compound Success: CC(C)C , IUPAC Name: bu +Compound Success: CC1=C(Cl)C=CC=C1Cl , IUPAC Name: dcb +Compound Success: CNC(CC1=CC=CC=C1)=O , IUPAC Name: phacm +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluorenylmethoxycarbonyl +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fm +Compound Success: CNC(CC1=CC=CC=C1)=O , IUPAC Name: phenylacetamidomethyl +Compound Failed: C[S+](CCOC=O)C1=CC=CC=C1 , IUPAC Name: pms +Compound Success: O=COCCS(=O)(C)=O , IUPAC Name: msc +Compound Success: CC1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C , IUPAC Name: pmbf +Compound Success: CC(CC(/C1=C(NC2=CC=C(C)C=C2)/CC(C)C)=O)(C)CC1=O , IUPAC Name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl +Compound Success: O=COCC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: p-nitrobenzyloxycarbonyl +Compound Success: SC1=NC=CC=C1 , IUPAC Name: s-pyr +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: 2-trimethylsilyethyl +Compound Success: FC1=C(F)C(SC2=CC=CC=C2)=C(F)C(F)=C1N(C(OCC=C)=O)C , IUPAC Name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl +Compound Success: CC(C)C/C=C1C(CC(C)(C)CC\1=O)=O , IUPAC Name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl +Compound Failed: O=S(C1=C(C)C(CCC(C)(C)O2)=C2C(C)=C1C)=O , IUPAC Name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trt +Compound Success: CC1=CC=CC=C1 , IUPAC Name: benzyl +Compound Success: O=CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=O , IUPAC Name: tetrachlorophthaloyl +Compound Success: [N+]1(COCC2=CC=CC=C2)=CNC=C1 , IUPAC Name: nbom +Compound Failed: CC(C)([Si](C)(C)C)C , IUPAC Name: tmsi +Compound Success: C12=CC=CC=C1CCC3=C(C=CC=C3)C2 , IUPAC Name: sub +Compound Success: O=C1C2(SCC(C(O)=O)N2)C(C3=C1C=CC=C3)=O , IUPAC Name: nin +Compound Success: CC1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C , IUPAC Name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl +Compound Failed: O=S(C1=C(C)C(CCC(C)(C)O2)=C2C(C)=C1C)=O , IUPAC Name: pmc +Compound Success: O=C1OC(C(C(F)(F)F)C(F)(F)F)NC1 , IUPAC Name: hfa +Compound Success: O=[N+][O-] , IUPAC Name: no2 +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: 2,4,6-trimethoxybenzyl +Compound Success: CC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: 4-methyltrityl +Compound Success: CCC1=CNC2=C1C=CC=C2 , IUPAC Name: 1-methyl-3-indolylmethyl +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fm +Compound Success: O=C(OC(C(C)C)C(C)C)N1C=CN=C1 , IUPAC Name: n-2,4-dimethylpent-3-yloxycarbonyl +Compound Success: CC(C)(OC(/N=C(NC(OC(C)(C)C)=O)\N)=O)C , IUPAC Name: bis-boc +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nitrobenzenesulfonyl +Compound Success: CC(C)(C)OC[N+]1=CNC=C1 , IUPAC Name: n-tert-butoxymethyl +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: ptmse +Compound Failed: O=S(C1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C)=O , IUPAC Name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl +Compound Success: COC(C=C1CC2)=CC=C1CC3=C2C=CC=C3 , IUPAC Name: mesub +Compound Success: CC(C1=CC=CC=C1)=O , IUPAC Name: phenacyl +Compound Failed: O=S(C1=C(C)N(C)C2=C1C=CC=C2)=O , IUPAC Name: mis +Compound Success: O=COCC1=CC=CC=C1Br , IUPAC Name: brz +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluorenylmethyl +Compound Success: CC1=CC=C(OCCOCCOCCOC)C=C1 , IUPAC Name: tegbCompound Success: COC1=CC=C(C=C1)CC2=CC=C(OC)C=C2 , IUPAC Name: mbh +Compound Success: CC1=CC=C(C)C=C1 , IUPAC Name: meb +Compound Success: CC1=CC(C2COC=O)=C(C=C1)C3=C2C=C(C(C)(C)C)C=C3 , IUPAC Name: fmoc* +Compound Success: O=COC(C)(C)C , IUPAC Name: tert-butyloxycarbonyl +Compound Success: CC1=CC(OC)=CC(OC)=C1 , IUPAC Name: dmb +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexyl +Compound Failed: C=O , IUPAC Name: formyl +Compound Success: O=COC(C)(C)C , IUPAC Name: tert-butyloxycarbonyl +Compound Success: CC1=CC=C(OC)C=C1 , IUPAC Name: p-methoxybenzyl +Compound Success: CCC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O , IUPAC Name: 2-(2,4-dinitrophenyl)ethyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: ClC1=CC=CC=C1C(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: 2-cl-trt +Compound Failed: [N-]=[N+]=NCC(O)=O , IUPAC Name: alpha-azidoacids +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: dmnb +Compound Success: CC(C)(OC=O)C(C=C1)=CC=C1C2=CC=CC=C2 , IUPAC Name: bpoc +Compound Success: CC1=C(OCCO2)C2=CS1 , IUPAC Name: 3,4-ethylene-dioxy-2-thenyl +Compound Success: O=CCC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: onz +Compound Success: O=C1/C(C(CC(C)C1)=O)=C\CC(C)C , IUPAC Name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fmoc +Compound Success: O=COCC1C2=C(C=CC(C(CCCCCCC)=O)=C2)C3=C1C=C(C(CCCCCCC)=O)C=C3 , IUPAC Name: dio-fmoc +Compound Success: CC(C)(C)OC[N+]1=CNC=C1 , IUPAC Name: nbum +Compound Success: CC(C1=CC=CC=C1)=O , IUPAC Name: pac +Compound Success: O=COCC1=CC=CC=C1 , IUPAC Name: benzyloxycarbonyl +Compound Success: CC1(C)NC(C(O)=O)CO1 , IUPAC Name: pseudoprolines +Compound Success: CC1=C(S(=O)(NC(N)=N)=O)C(C)=CC(C)=C1 , IUPAC Name: mts +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trt +Compound Success: O=COCC1=CC2=CC=C3C=CC=CC3=C2S1(=O)=O , IUPAC Name: alpha-nsmoc +Compound Success: CC1=C(OCCO2)C2=C(S1)C3=CC=CC=C3 , IUPAC Name: 5-phenyl-3,4-ethylenedioxythenyl +Compound Success: C#COC(C)=O , IUPAC Name: poc +Compound Success: CCC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O , IUPAC Name: dnpe +Compound Success: N1(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=CN=C1 , IUPAC Name: n-trityl +Compound Success: O=COCC1=CC2=CC=C3C=CC=CC3=C2S1(=O)=O , IUPAC Name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluorenylmethoxycarbonyl +Compound Success: O=CC(F)(F)F , IUPAC Name: tfa +Compound Success: O=C(/N=C(NC(OCC=C)=O)\N)OCC=C , IUPAC Name: alloc +Compound Failed: O=S(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)=O , IUPAC Name: 2,4-dinitrobenzenesulfonyl +Compound Success: O=C(OC1C(C=CC=C2)=C2C3=C1C=CC=C3)N4C=CN=C4 , IUPAC Name: fmoc +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluoroenylmethyl +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: trimethylsilylethyl +Compound Success: CC1=C(Cl)C=CC=C1Cl , IUPAC Name: 2,6-dichlorobenzyl +Compound Success: O=C1/C(C(CC(C)C1)=O)=C\CC(C)C , IUPAC Name: ivdde +Compound Failed: O=S(C1=CC=C(C)C=C1)=O , IUPAC Name: p-toluenesulfonyl +Compound Success: O=COCC=C , IUPAC Name: alloc +Compound Success: CC(C)C , IUPAC Name: tert-butyl +Compound Failed: O=CSS[C]=O , IUPAC Name: dts +Compound Failed: O=COCN=[N+]=[N-] , IUPAC Name: azocCompound Success: C#COC(C)=O , IUPAC Name: poc +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: tmse +Compound Success: CC1=C(S(=O)(NC(N)=N)=O)C(C)=CC(C)=C1 , IUPAC Name: mesityl-2-sulfonyl +Compound Failed: O=S(C1=C(C)C=C(OC)C(C)=C1C)=O , IUPAC Name: 4-methoxy-2,3,6-trimethylphenylsulfonyl +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: 4,5-dimethyoxy-2-nitrobenzyl +Compound Failed: O=S(C1=C(C)N(C)C2=C1C=CC=C2)=O , IUPAC Name: 1,2-dimethylindole-3-sulfonyl +Compound Success: O=COCC=C , IUPAC Name: alloc +Compound Success: SC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: 2-nitrophenylsulfenyl +Compound Success: CC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: fm +Compound Success: O=C1C2(SCC(C(O)=O)N2)C(C3=C1C=CC=C3)=O , IUPAC Name: ninhydrin +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: dmnb +Compound Success: O=C(OC(C)(C)C)N1C=CN=C1 , IUPAC Name: n-tert-butyloxycarbonylCompound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: O=S1COC2=C1C=C(C)C(O)=C2 , IUPAC Name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl +Compound Success: BrC1=CC=C(C2C3=C(C4=C2C=CC=C4)C=CC=C3)C=C1 , IUPAC Name: brphf +Compound Success: CCCCC , IUPAC Name: pen +Compound Success: C=CC(C)C , IUPAC Name: 1,1-dimethylallyl +Compound Success: O=COC(SSC1=NC=CC=C1)C , IUPAC Name: pydec +Compound Success: C12=CC=CC=C1CCC3C=CC=CC3=C2 , IUPAC Name: suben +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: tmse +Compound Success: CC=C , IUPAC Name: allyl +Compound Success: CC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: p-nitrobenzyl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: bn +Compound Success: O=COCC1C2=C(C=CC(C(CCCCCCC)=O)=C2)C3=C1C=C(C(CCCCCCC)=O)C=C3 , IUPAC Name: 2,7-diisooctyl-fmoc +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: (2-phenyl-2-trimethylsilyl)ethyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: bnCompound Success: CC(C)C , IUPAC Name: tert-butyl +Compound Success: O=COCCS(=O)(C1=CC=C(S(=O)(O)=O)C=C1)=O , IUPAC Name: sps +Compound Success: [#8]=[#7+]-[#8-] , IUPAC Name: nitro +Compound Success: C12CC3CC(C2)CC(C3)C1 , IUPAC Name: 1-adamantyl +Compound Success: C#COC(C)=O , IUPAC Name: poc +Compound Success: CC(C1CC1)C , IUPAC Name: cyclopropyldimethylcarbinyl +Compound Success: CC(C=C1)=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 , IUPAC Name: n-methyltrityl +Compound Failed: C[S+](CCOC=O)C1=CC=CC=C1 , IUPAC Name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate +Compound Success: CCC(C)CC , IUPAC Name: mpe +Compound Success: CCC1=CNC2=C1C=CC=C2 , IUPAC Name: mim +Compound Success: CC1=CC=CC=C1 , IUPAC Name: bn +Compound Success: O=[N+][O-] , IUPAC Name: nitro +Compound Success: O=COCC(C1=CC=CC=C1[N+]([O-])=O)C , IUPAC Name: nppoc +Compound Success: CC1=CC(S(C)=O)=C(OC)C=C1O , IUPAC Name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl +Compound Success: FC1=CC2=C(C(C=CC=C3)=C3C2COC=O)C=C1 , IUPAC Name: fmoc(fmoc(2f)) +Compound Success: O=COCC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: pnz +Compound Success: CC=C , IUPAC Name: al +Compound Failed: O=S(C1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C)=O , IUPAC Name: pbf +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tert-butyldimethylsilyl +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: trimethoxybenzyl +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl +Compound Success: C12CC3CC(C2)CC(C3)C1 , IUPAC Name: 1-ada +Compound Success: CC1=CC=C(C)C=C1 , IUPAC Name: p-methylbenzyl +Compound Success: O=COC1CCCCC1 , IUPAC Name: hoc +Compound Success: SC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: nps +Compound Success: COC(C=C1)=CC=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 , IUPAC Name: nmtt +Compound Success: CC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: pnb +Compound Success: O=C(C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)N2C=CN=C2 , IUPAC Name: N-2,4-dinitrophenyl +Compound Success: BrC1=CC=C(C2C3=C(C4=C2C=CC=C4)C=CC=C3)C=C1 , IUPAC Name: 9-(4-bromophenyl)-9-fluorenyl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: benzyl +Compound Success: C , IUPAC Name: methyl +Compound Success: CC(C)C1=CC=CC=C1 , IUPAC Name: 2-phenylisopropyl +Compound Success: O=COCC=C , IUPAC Name: allyloxycarbonyl +Compound Success: CC1=C(S(=O)(NC(N)=N)=O)C(C)=CC(C)=C1 , IUPAC Name: mesityl-2-sulfonyl +Compound Success: O=COC(C)(C)C , IUPAC Name: boc +Compound Success: CC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: pnb +Compound Success: O=S(N1C=CN=C1)(C2=CC=C(C)C=C2)=O , IUPAC Name: ntos +Compound Success: CC(CC(/C1=C(NC2=CC=C(C)C=C2)/CC(C)C)=O)(C)CC1=O , IUPAC Name: dmab +Compound Success: CC(C)C , IUPAC Name: bu +Compound Success: C1CCCCC1 , IUPAC Name: chxCompound Success: CC(C)C , IUPAC Name: bu +Compound Success: C1(CC2=C(C=CC=C2)O3)=C3C=CC=C1 , IUPAC Name: xan +Compound Success: O=COCC1=CC2=CC=CC=C2S1(=O)=O , IUPAC Name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: (2-phenyl-2-trimethylsilyl)ethyl +Compound Success: O=COCC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: pnz +Compound Success: O=CC(F)(F)F , IUPAC Name: trifluoroacetyl +Compound Success: O=COC(C)(C)C , IUPAC Name: tert-butyloxycarbonyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trt +Compound Success: O=COCC1=CC=CC=C1 , IUPAC Name: z +Compound Success: O=C(C(OC(C)(C)C)=O)N(C)CCNC , IUPAC Name: boc-nmec +Compound Success: O=C(OC(C)(C)C)N1C=CN=C1 , IUPAC Name: nboc +Compound Success: CC=C , IUPAC Name: allyl +Compound Failed: O=S(C1=NC2=CC=CC=C2S1)=O , IUPAC Name: bts +Compound Failed: C=O , IUPAC Name: for +Compound Success: CNC(C)=O , IUPAC Name: acm +Compound Success: CC1=CC=CC=C1 , IUPAC Name: benzyl +Compound Success: C[CH]1[CH](C(C)C)CC[CH](C)C1 , IUPAC Name: men +Compound Success: CCCCC , IUPAC Name: 3-pentyl +Compound Success: CC(C)C , IUPAC Name: bu +Compound Success: CC=C , IUPAC Name: al +Compound Success: FC1=CC2=C(C(C=CC=C3)=C3C2COC=O)C=C1 , IUPAC Name: 2-fluoro-fmoc +Compound Success: [#8]=[#7+]-[#8-] , IUPAC Name: no2 +Compound Success: C#COC(C)=O , IUPAC Name: proparglyoxycarbonyl +Compound Success: CC1=CC=C(OCCOCCOCCOC)C=C1 , IUPAC Name: tegbz +Compound Success: O=COCC1=CC=CC=C1Cl , IUPAC Name: 2-chlorobenzyloxycarbonyl +Compound Success: O=COCC=C , IUPAC Name: alloc +Compound Success: O=CCC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: o-nitrobenzylcarbonyl +Compound Success: O=COCC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: p-nitrobenzyloxycarbonyl +Compound Success: CC1=C(S(=O)(NC(N)=N)=O)C(C)=CC(C)=C1 , IUPAC Name: mts +Compound Success: O=C(C1=C(OC)C=CC=C1OC)N2C=CN=C2 , IUPAC Name: 2,6-dimethoxybenzoyl +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: CC(C)(OC=O)C(C=C1)=CC=C1C2=CC=CC=C2 , IUPAC Name: 2-(4-biphenyl)isopropoxycarbonyl +Compound Success: CC1=C(OCCO2)C2=CS1 , IUPAC Name: edot +Compound Success: CC1=C(OC)C=C(OC)C=C1OC , IUPAC Name: 2,4,6-trimethoxybenzyl +Compound Success: CC(C)(S)C , IUPAC Name: 5-tert-butylmercapto +Compound Success: O=COCC(C1=CC(OCO2)=C2C=C1[N+]([O-])=O)C , IUPAC Name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl +Compound Success: O=COC(S(=O)(CC)=O)C , IUPAC Name: ethanesulfonylethoxycarbonyl +Compound Success: O=COCCS(=O)(C1=CC=C(S(=O)(O)=O)C=C1)=O , IUPAC Name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl +Compound Success: CC1=CC(OC)=C(OC)C=C1[N+]([O-])=O , IUPAC Name: dmnb +Compound Failed: O=S(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)=O , IUPAC Name: d-nbs +Compound Success: CC(Cl)(Cl)Cl , IUPAC Name: 2,2,2-trichloroethyl +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tbdms +Compound Success: CC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: o-nitrobenzyl +Compound Success: CC1=C(OCCO2)C2=C(S1)C3=CC=CC=C3 , IUPAC Name: phenyl-edotn +Compound Success: O=COCC1C2=C(C=CC=C2)C3=C1C=C(C(CCCCCCC)=O)C=C3 , IUPAC Name: 2-monoisooctyl-fmoc +Compound Failed: O=S(C1=C(C)C=C(OC)C(C)=C1C)=O , IUPAC Name: mtr +Compound Success: CC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: 4-methyltrityl +Compound Success: O=CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=O , IUPAC Name: tcp +Compound Success: O=COCC1C2=C(C3=C1C=CC=C3)C=CC=C2 , IUPAC Name: 9-fluororenylmethoxycarbonyl +Compound Success: O=C(/N=C(NC(OCC1=CC=CC=C1)=O)\N)OCC2=CC=CC=C2 , IUPAC Name: z +Compound Success: C=CC(C)C , IUPAC Name: dma +Compound Success: O=COCC=C , IUPAC Name: allyloxycarbonyl +Compound Success: CC , IUPAC Name: et +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nbs +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tbdms +Compound Success: CC1=CC=C(OCCOCCOCCOC)C=C1 , IUPAC Name: 4-(3,6,9-trioxadecyl)oxybenzyl +Compound Success: C1(CC2=C(C=CC=C2)O3)=C3C=CC=C1 , IUPAC Name: xan +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nbs +Compound Success: CC1=CC=CC=C1[N+]([O-])=O , IUPAC Name: onb +Compound Success: O=COCC1=CC=CC=C1 , IUPAC Name: benzyloxycarbonyl +Compound Success: CC1=CC=C(OC)C=C1O , IUPAC Name: hmb +Compound Success: O=COCCS(=O)(C1=CC=C([N+]([O-])=O)C=C1)=O , IUPAC Name: nsc +Compound Success: CC(CC(/C1=C(NC2=CC=C(C)C=C2)/CC(C)C)=O)(C)CC1=O , IUPAC Name: dmab +Compound Success: O=COCC=C , IUPAC Name: allyloxycarbonyl +Compound Success: O=COCC1C2=C(C=CC=C2)C3=C1C=C(C(CCCCCCC)=O)C=C3 , IUPAC Name: mio-fmoc +Compound Success: FC1=C(F)C(SC2=CC=CC=C2)=C(F)C(F)=C1N(C(OCC=C)=O)C , IUPAC Name: fsam +Compound Success: CC1=CC=C([N+]([O-])=O)C=C1 , IUPAC Name: p-nitrobenzyl +Compound Success: CC(C1=CC=C(O)C=C1)=O , IUPAC Name: php +Compound Success: O=COCCS(=O)(C1=CC=C([N+]([O-])=O)C=C1)=O , IUPAC Name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl +Compound Success: CC(C1CC1)C , IUPAC Name: cpd +Compound Success: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trt +Compound Success: CC1=CC=C(OC)C=C1 , IUPAC Name: mobCompound Success: CC(C)C1=CC=CC=C1 , IUPAC Name: 2-phenylisopropyl +Compound Success: O=COCC(C1=CC(OCO2)=C2C=C1[N+]([O-])=O)C , IUPAC Name: mnppoc +Compound Success: O=COCCS(=O)(C)=O , IUPAC Name: 2-(methylsulfonyl)ethoxycarbonyl +Compound Success: O=COCC(Cl)(Cl)Cl , IUPAC Name: troc +Compound Success: CC(C)(OC(N(CCN(C(OC1=CC(OC)=CC=C1)=O)C)C)=O)C , IUPAC Name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmbCompound Success: O=C(/N=C(NC(OCC=C)=O)\N)OCC=C , IUPAC Name: w,w-bis-allyloxycarbonyl +Compound Failed: O=S(C1=CC=C(C)C=C1)=O , IUPAC Name: tos +Compound Failed: O=S(C1=NC2=CC=CC=C2S1)=O , IUPAC Name: benzothiazole-2-sulfonyl +Compound Failed: O=COCN=[N+]=[N-] , IUPAC Name: azidomethoxycarbonyl +Compound Success: COC1=CC=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 , IUPAC Name: mmt +Compound Success: O=C(C(OC(C)(C)C)=O)N(C)CCNC , IUPAC Name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl diff --git a/tests/cgenff/global_chem_test/14/trial.log b/tests/cgenff/global_chem_test/14/trial.log new file mode 100644 index 00000000..57b6bc01 --- /dev/null +++ b/tests/cgenff/global_chem_test/14/trial.log @@ -0,0 +1,331 @@ +Compound Failed: S=[C]O , IUPAC Name: thiocarboxy +Compound Failed: O=[C]C=CC1=CC=CC=C1 , IUPAC Name: cinnamoyl +Compound Success: C12=C(NC=C2)C=CC=C1 , IUPAC Name: indole +Compound Success: [O]O , IUPAC Name: hydroperoxyCompound Failed: [CH2]CCCCCCCCCCC , IUPAC Name: lauryl +Compound Failed: C1(C2=CC=CC=C2)=CC=CC=[C]1 , IUPAC Name: biphenylyl +Compound Success: C12=COC=CC1=CC=N2 , IUPAC Name: pyrano[3,4-b]-pyrrole +Compound Failed: O=I=O , IUPAC Name: iodyl +Compound Failed: C/C=C/[C]=O , IUPAC Name: crotonoyl +Compound Success: C12=CC=CC=C1OCN=C2 , IUPAC Name: 2H-1,3-benzoxazine +Compound Success: C12=CC=CC=C1C=CO2 , IUPAC Name: benzofuran +Compound Success: C1=CC2=C(N=C1)N=CC=C2 , IUPAC Name: 1,8-napthyhridine +Compound Success: [O]C1=CC=CC=C1 , IUPAC Name: phenoxy +Compound Success: O1SC=CC=N1 , IUPAC Name: 1,2,6-Oxathiazine +Compound Success: NN , IUPAC Name: hydrazo +Compound Failed: O=[C]CCCC[C]=O , IUPAC Name: hexanedioyl +Compound Failed: CC(C)(C)[C]=O , IUPAC Name: pivaloyl +Compound Success: O=[N+][O-] , IUPAC Name: nitro +Compound Failed: [CH2]/C=C(C)\C , IUPAC Name: prenyl +Compound Success: C12=C(NC=C2)C=CC=C1 , IUPAC Name: 1H-indole +Compound Success: NCCC(C)=O , IUPAC Name: beta-alanyl +Compound Success: C12=CSC=C1C=CC=C2 , IUPAC Name: benzo[c]thiophene +Compound Success: N1=CC=CCC=N1 , IUPAC Name: 4H-1,2-diazepine +Compound Success: O=CCCCCCCCC=O , IUPAC Name: azelaoyl +Compound Success: C1(NC2=C3C=CC=C2)=C3C=CC=C1 , IUPAC Name: carbazole +Compound Failed: [CH2] , IUPAC Name: methylene +Compound Success: O=C[NH] , IUPAC Name: formamido +Compound Success: [S]O , IUPAC Name: sulfeno +Compound Success: O=C1C=CC2=CC=CC=C2O1 , IUPAC Name: 2H-1-benzopyran-2-one +Compound Failed: OC(C)[C]=O , IUPAC Name: lactoyl +Compound Success: C(C)=O , IUPAC Name: acetyl +Compound Success: O1N=NC=C1 , IUPAC Name: 1,2,3-oxadiazoleCompound Failed: [CH]=C(C)C , IUPAC Name: isobutenyl +Compound Success: [S]C#N , IUPAC Name: thiocyanato + +Compound Failed: [CH]=S , IUPAC Name: thiocarbonylCompound Failed: [SiH3] , IUPAC Name: silyl + +Compound Failed: [CH2]C(C)(C)C , IUPAC Name: neopentyl +Compound Failed: O=[C]C[C]=O , IUPAC Name: malonyl +Compound Success: O=C1C(C=C)[C@@]2([H])SCCN12 , IUPAC Name: pentamethylene +Compound Success: C12CCCCC1C3C(C(CCC4)C4CC3)CC2 , IUPAC Name: steroid_ring_system +Compound Success: [NH][N+]([O-])=O , IUPAC Name: nitramino +Compound Failed: CC1=CC=[C]C(C)=C1 , IUPAC Name: xylyl +Compound Success: C1=NC=CC=C1 , IUPAC Name: pyridine +Compound Success: O=C1C=CC=CO1 , IUPAC Name: 2H-pyran-2-one +Compound Success: O=C1C2=CC=CC=C2CCO1 , IUPAC Name: 3H-2-benzopyran-1-one +Compound Success: O1NOC=C1 , IUPAC Name: 1,3,2-dioxazole +Compound Success: [NH]S(=O)(O)=O , IUPAC Name: sulfamino +Compound Failed: [CH2]CCCCCCCCCCCCCCCCC , IUPAC Name: stearyl +Compound Success: [N]=C=O , IUPAC Name: isocyanato +Compound Failed: [CH]C , IUPAC Name: ethylidene +Compound Failed: O=[C]CCC1=CC=CC=C1 , IUPAC Name: hydrocinnamoylCompound Failed: [CH]C(C)C , IUPAC Name: isobutylidene + +Compound Failed: CCCCCCCC/C=C\CCCCCCC[C]=O , IUPAC Name: oleoyl +Compound Failed: CCCCCCC[C]=O , IUPAC Name: capryloyl +Compound Failed: [CH2]C1=CC=CO1 , IUPAC Name: furfuryl +Compound Failed: [CH]C1=CC=CC=C1 , IUPAC Name: benzylidene +Compound Success: O=C(N)C , IUPAC Name: acetamido +Compound Failed: CCCCCCCC[C]=O , IUPAC Name: nonanoyl +Compound Success: N1=NN=CC=C1 , IUPAC Name: 1,2,3-triazine +Compound Failed: OC1=CC=CC=C1[C]=O , IUPAC Name: salicyloyl +Compound Failed: N[C]=O , IUPAC Name: carbamyl +Compound Failed: OC(C1=CC=CC=C1)[C]=O , IUPAC Name: mandeloyl +Compound Failed: [CH]C=C , IUPAC Name: allylidene +Compound Success: O1CN=CC=C1 , IUPAC Name: 2H-1,3-Oxazine +Compound Failed: [CH2]/C=C/C , IUPAC Name: crotyl +Compound Success: O1NC=CC=C1 , IUPAC Name: 2H-1,2-Oxazine +Compound Failed: [CH2]CC , IUPAC Name: propyl +Compound Failed: O=[C]CCC[C]=O , IUPAC Name: glutarylCompound Failed: [CH2]C(C)C , IUPAC Name: isobutyl + +Compound Failed: [N]O , IUPAC Name: isonitrosoCompound Failed: [CH]CC(C)C , IUPAC Name: isopentylidene + +Compound Success: CCCCCCC([NH])=O , IUPAC Name: heptanamidoCompound Success: C1=CC=CS1 , IUPAC Name: thiophene + +Compound Failed: [N+]#[C-] , IUPAC Name: isocyanoCompound Failed: [CH]C1=CC=CC=C1 , IUPAC Name: benzal + +Compound Failed: NN[C]=O , IUPAC Name: carbazoyl +Compound Success: O1C=NC=NC1 , IUPAC Name: 1,3,5-Oxadiazine +Compound Success: O=[P](O)O , IUPAC Name: phospho +Compound Success: C12=CC=CC=C1C=C3C=CC=CC3=C2 , IUPAC Name: anthracene +Compound Failed: O=[S]S=O , IUPAC Name: disulfinyl +Compound Success: [O]CCC , IUPAC Name: propoxyCompound Failed: O=[C]Cl , IUPAC Name: chloroformyl + +Compound Success: C12=CC=CC=C1C=CS2 , IUPAC Name: benzo[b]thiophene +Compound Success: C12=CC=CC=C1OCC=C2 , IUPAC Name: 2H-1-benzopyran +Compound Failed: C[C](C)C , IUPAC Name: tert-butyl +Compound Success: N1C=CC=CC=C1 , IUPAC Name: azepine +Compound Failed: O=[C]C=O , IUPAC Name: glyoxyoyl +Compound Failed: CC1=CC(C)=CC(C)=[C]1 , IUPAC Name: mesityl +Compound Success: C1=NN=CC=C1 , IUPAC Name: pyridazine +Compound Failed: [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=[C]1)=O , IUPAC Name: picryl +Compound Success: O1N=CC=C1 , IUPAC Name: isoxazole +Compound Failed: [C]1=CC=CS1 , IUPAC Name: thienyl +Compound Success: O1OC=NC1 , IUPAC Name: 1,2,4-dioxazole +Compound Success: [NH]C1=CC=C(C)C=C1C , IUPAC Name: xylidino +Compound Failed: CCCCCCCCCCCCCCCC[C]=O , IUPAC Name: heptadecanoyl +Compound Success: O1CSC=C1 , IUPAC Name: 1,3-oxathiole +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene +Compound Success: C12=CC=CC=C1CON=C2 , IUPAC Name: 1H-2,3-benzoxazine +Compound Success: N1=CC=CC1 , IUPAC Name: 2H-pyrrole +Compound Success: C12=CC=NN=C1C=CC=C2 , IUPAC Name: cinnoline +Compound Success: C12=CC=CC=C1OC=N2 , IUPAC Name: benzoxazole +Compound Success: C1=NC=CN=C1 , IUPAC Name: pyrazine +Compound Success: C12=C(N=CC2)C=CC=C1 , IUPAC Name: 3H-indole +Compound Failed: [CH]=O , IUPAC Name: formyl +Compound Success: O1COC=CC1 , IUPAC Name: 1,3-dioxin +Compound Failed: [CH]C(C1=CC=CC=C1)=O , IUPAC Name: phenacylidene +Compound Success: C12=CC=CC=C1OC=NC2 , IUPAC Name: 4H-1,3-benzoxazine +Compound Success: S1C=NC=C1 , IUPAC Name: thiazole +Compound Failed: CC[CH]C , IUPAC Name: sec-butyl +Compound Failed: [CH2]C(C1=CC=CC=C1)=O , IUPAC Name: phenacyl +Compound Success: C1=NC=CC=N1 , IUPAC Name: pyrimidine +Compound Success: N=C=S , IUPAC Name: isothiocynato +Compound Success: O1CON=C1 , IUPAC Name: 1,3,4-dioxazole +Compound Failed: NC[C]=O , IUPAC Name: glycyl +Compound Failed: N=[C]N , IUPAC Name: guanyl +Compound Success: C1C=CC=CO1 , IUPAC Name: 2H-pyran +Compound Failed: [AsH3] , IUPAC Name: arsino +Compound Success: O1C=CC=CC=C1 , IUPAC Name: oxepin +Compound Failed: N[C@@H](CC[C]=O)[C]=O , IUPAC Name: glutamoylCompound Success: S=O , IUPAC Name: sulfinyl + +Compound Success: S1CSC=C1 , IUPAC Name: 1,3-dithiole +Compound Failed: C12=CC=C[C]=C1C=CC=C2 , IUPAC Name: naphthyl +Compound Success: N1=NC=NC=C1 , IUPAC Name: 1,2,4-triazine +Compound Failed: [C](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: trityl +Compound Success: N1=CCC=C1 , IUPAC Name: 3H-pyrrole +Compound Failed: [CH3] , IUPAC Name: methylCompound Failed: CC1=CC=C([C]=O)C=C1 , IUPAC Name: toluoyl + +Compound Failed: [C]#C , IUPAC Name: ethynyl +Compound Failed: N[C@@H](C(C)C)[C]=O , IUPAC Name: valyl +Compound Success: [NH]N[NH] , IUPAC Name: triazano +Compound Success: C=C , IUPAC Name: ethylene +Compound Failed: [CH]=CC , IUPAC Name: 1-propenyl +Compound Failed: [CH]=CC1=CC=CC=C1 , IUPAC Name: styryl +Compound Success: O1N=NC=N1 , IUPAC Name: 1,2,3,5-oxatriazole +Compound Success: O1C=CN=CC1 , IUPAC Name: 1,4-Oxazine +Compound Success: [O]C , IUPAC Name: methoxyCompound Failed: CCCCCC[C]=O.CCCCCCC([NH])=O , IUPAC Name: heptanoyl + +Compound Success: O1C=CNC=C1 , IUPAC Name: 4H-1,4-Oxazine +Compound Success: O=[S](O)=O , IUPAC Name: sulfo +Compound Failed: O=[C]CCCC , IUPAC Name: valeryl +Compound Failed: C[CH]C , IUPAC Name: isopropyl +Compound Success: O1N=CC=N1 , IUPAC Name: 1,2,5-oxadiazole +Compound Success: C12=C3C(CC=C2)=CC=CC3=CC=C1 , IUPAC Name: phenalene +Compound Success: C1(C2)CCCC2C1 , IUPAC Name: norpinane +Compound Success: O=[S](C1=CC=C(N)C=C1)=O , IUPAC Name: sulfanilyl +Compound Success: O=[S](C1=CC=C(C)C=C1)=O , IUPAC Name: tosylCompound Failed: C12=C3C=CC=CC3=C1C=CC=C2 , IUPAC Name: biphenylene + +Compound Failed: [CH2]CC(C)C , IUPAC Name: isoamyl +Compound Success: N1N=CN=C1 , IUPAC Name: 1,2,4-triazole +Compound Success: C1CCCC1 , IUPAC Name: cyclopentane +Compound Success: O1C=NN=C1 , IUPAC Name: 1,3,4-oxadiazole +Compound Failed: [CH2]C , IUPAC Name: ethyl +Compound Success: O1C=CC=C1 , IUPAC Name: furan +Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthylene +Compound Success: C12=C(CCCC2)C=CC=C1 , IUPAC Name: 1,2,3,4-tetrahydronaphthalene +Compound Success: C1(CC2=C(C=CC=C2)O3)=C3C=CC=C1 , IUPAC Name: xanthene +Compound Failed: [CH]=O , IUPAC Name: carbonyl +Compound Failed: CCCCCCCCCCCCC[C]=O , IUPAC Name: myristoyl +Compound Success: NC=N , IUPAC Name: amidino +Compound Failed: [CH2]C=C , IUPAC Name: 2-propenyl +Compound Success: O=CO , IUPAC Name: furmaroylCompound Failed: O=[C]C1=CC=CC=C1 , IUPAC Name: benzoyl + +Compound Failed: [O][SiH2]O[SiH3] , IUPAC Name: disiloxanyloxyCompound Success: [O]C(C)(C)C , IUPAC Name: tert-butoxy + +Compound Success: S1C=CC=CC=C1 , IUPAC Name: thiepin +Compound Failed: CC([C]=O)=C , IUPAC Name: methacryloyl +Compound Failed: CCCCC[C]=O , IUPAC Name: caproyl +Compound Failed: [C]C1=CC=CC=C1 , IUPAC Name: benzylidyne +Compound Success: C12=CON=C1C=CC=C2 , IUPAC Name: 2,1-benzisoxazole +Compound Failed: [NH] , IUPAC Name: imino +Compound Success: [N]1CCCCC1 , IUPAC Name: piperidino +Compound Success: O=C1C2=CC=CC=C2C=CO1 , IUPAC Name: 1H-2-benzopyran-1-one +Compound Success: O1ONC=C1 , IUPAC Name: 3H-1,2,3-dioxazole +Compound Success: NC1=CC=CC=C1[C](C)=O , IUPAC Name: anthranoyl +Compound Success: O1N=CCC=C1 , IUPAC Name: 4H-1,2-Oxazine +Compound Success: C12=CCC=C1C=CC=C2 , IUPAC Name: 2H-indene +Compound Failed: OC[C]=O , IUPAC Name: glycoloylCompound Success: C(=O)(N)N , IUPAC Name: carbamido + +Compound Failed: [CH2]CCCC , IUPAC Name: amyl +Compound Success: C1CC12CC2 , IUPAC Name: spiropentane +Compound Failed: CC[C](C)C , IUPAC Name: tert-pentyl +Compound Failed: C1=C[C]=CC=[C]1 , IUPAC Name: phenylene +Compound Success: C12=C(C=NC=C2)C=CC=C1 , IUPAC Name: isoquinoline +Compound Success: [NH]C(CN)=O , IUPAC Name: glycylamino +Compound Failed: [SH] , IUPAC Name: sulfhydryl +Compound Success: [NH]C#N , IUPAC Name: cyanamido +Compound Success: [N+]=[N-] , IUPAC Name: diazo +Compound Success: C12=CC=CC=C1N=CC=C2 , IUPAC Name: quinoline +Compound Failed: [CH]=C , IUPAC Name: ethenyl +Compound Failed: [SiH2][SiH3] , IUPAC Name: disilanyl +Compound Failed: N[C@@H](CCSC)[C]=O , IUPAC Name: methionyl +Compound Failed: O=[C]C1=CC=C([C]=O)C=C1 , IUPAC Name: terephthaloyl +Compound Failed: N[C@@H](CC(C)C)[C]=O , IUPAC Name: leucylCompound Success: CCCC , IUPAC Name: tetramethylene + +Compound Failed: CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O.CCCCCCC([NH])=O , IUPAC Name: hexadecanoyl +Compound Success: N[CH](C)C(C)=O , IUPAC Name: alanyl +Compound Success: O=C1C=COC=C1 , IUPAC Name: 4H-pyran-4-one +Compound Failed: [CH2]CCC(C)C , IUPAC Name: isohexyl +Compound Success: O=C1C=COC2=CC=CC=C12 , IUPAC Name: 4H-1-benzopyran-4-one +Compound Failed: [SeH] , IUPAC Name: selenyl +Compound Failed: [O] , IUPAC Name: epoxy +Compound Success: O1N=CC=CC1 , IUPAC Name: 6H-1,2-Oxazine +Compound Success: C12CCCCC1=CCCC2 , IUPAC Name: octahydronaphthaleneCompound Success: O=C(C)CC(=O)O , IUPAC Name: acetoacetyl + +Compound Success: C1(CC2=C3C=CC=C2)=C3C=CC=C1 , IUPAC Name: fluorene +Compound Failed: [CH2]CNC(C1=CC=CC=C1)=O , IUPAC Name: hippurylCompound Failed: O=C(C)CC[C]=O , IUPAC Name: levulinoyl + +Compound Success: CCC , IUPAC Name: trimethylene +Compound Success: C/N=[N+]([O-])/C , IUPAC Name: azoxy +Compound Success: C12=NC=NC=C1NC=N2 , IUPAC Name: 7H-purine +Compound Success: S1N=CC=C1 , IUPAC Name: isothiazoleCompound Failed: O=[C]C1=CC=CC=C1[C]=O , IUPAC Name: phthaloyl + +Compound Failed: [C]1=CC=CC=C1 , IUPAC Name: phenyl +Compound Failed: O=[C]CC(C)C , IUPAC Name: isovaleryl +Compound Success: C1=CC2=C(C=CN=C2)N=C1 , IUPAC Name: 1,6-napthyridine +Compound Failed: O=[C]CCC , IUPAC Name: butyryl +Compound Success: C1N=CC=N1 , IUPAC Name: 2H-imidazole +Compound Success: C12=C(NN=C2)C=CC=C1 , IUPAC Name: indazoleCompound Success: N1N=NC=C1 , IUPAC Name: 1,2,3-triazole + +Compound Failed: N[C@@H]([C@H](O)C)[C]=O , IUPAC Name: threonyl +Compound Success: O1C=NC=CC1 , IUPAC Name: 6H-1,3-Oxazine +Compound Failed: CCCCCCCCCCCCCCCCC[C]=O , IUPAC Name: stearoyl +Compound Failed: [CH]CC , IUPAC Name: propylidene +Compound Failed: CCCCCCCCCCCCCCC[C]=O , IUPAC Name: palmitoyl +Compound Success: O=C(N)C1=CC=CC=C1 , IUPAC Name: benzamido +Compound Success: C12=CC=CC=C1N=COC2 , IUPAC Name: 4H-3,1-benzoxazine +Compound Failed: N[C@@H](CO)[C]=O , IUPAC Name: seryl +Compound Success: S=O , IUPAC Name: thionylCompound Success: [S]S , IUPAC Name: dithio + +Compound Success: [O]CCCC , IUPAC Name: butoxy +Compound Success: N=NN , IUPAC Name: diazoamino +Compound Success: C12=CC=CC=C1OCC=N2 , IUPAC Name: 2H-1,4-benzoxazine +Compound Failed: CC1=CC=[C]C=C1 , IUPAC Name: tolyl +Compound Failed: [PH2]=O , IUPAC Name: phosphinyl +Compound Success: N1C=CC=C1 , IUPAC Name: pyrrole +Compound Success: O1N=CN=C1 , IUPAC Name: 1,2,4-oxadiazoleCompound Success: N , IUPAC Name: amino + +Compound Success: O=[P](O)O , IUPAC Name: phosphonoCompound Success: C1CCC1 , IUPAC Name: cyclobutane + +Compound Success: O1NC=NC=C1 , IUPAC Name: 1,2,4-Oxadiazine +Compound Success: C12=COC=C1C=CC=C2 , IUPAC Name: isobenzofuran +Compound Success: [O]C(C)C , IUPAC Name: isopropoxy +Compound Failed: O=[C]C(C)C , IUPAC Name: isobutyryl +Compound Failed: [CH]C=CC1=CC=CC=C1 , IUPAC Name: cinnamylidene +Compound Success: CCCCCCCC , IUPAC Name: capryl +Compound Success: O=S=O , IUPAC Name: sulfonyl +Compound Success: [NH]O , IUPAC Name: hydroxyamino +Compound Success: [S]CC , IUPAC Name: ethylthio +Compound Failed: [CH2]CC1=CC=CC=C1 , IUPAC Name: phenethyl +Compound Success: O1SC=CN=C1 , IUPAC Name: 1,2,5-Oxathiazine +Compound Failed: [CH2]C(C)=C , IUPAC Name: methallyl +Compound Success: C12=NOC=C1C=CC=C2 , IUPAC Name: benzisoxazole +Compound Failed: O=[C]CCCCCC[C]=O , IUPAC Name: suberoyl +Compound Failed: O=[C]C=O , IUPAC Name: oxalyl +Compound Success: C12=CC=CC=C1ONC=C2 , IUPAC Name: 2H-1,2-benzoxazine +Compound Success: NC1=CC=C(OC)C=C1 , IUPAC Name: anisidino +Compound Success: CCCCCC , IUPAC Name: hexamethyleneCompound Failed: [PH2] , IUPAC Name: phosphino + +Compound Failed: [C]=C , IUPAC Name: vinylidene +Compound Success: C1=CC2=C(C=CC=N2)N=C1 , IUPAC Name: 1,5-napththridine +Compound Success: N1CCOCC1 , IUPAC Name: morpholine +Compound Success: C12=CC=CC=C1C=CC3=CC=CC=C23 , IUPAC Name: phenanthrene +Compound Failed: C=[C]C , IUPAC Name: isopropenyl +Compound Failed: O=[C]CC[C]=O , IUPAC Name: succinyl +Compound Success: O1OC=CC=C1 , IUPAC Name: 1,2-dioxin +Compound Failed: O=[C]CCCCCCCC[C]=O , IUPAC Name: decanedioyl +Compound Success: N1N=CC=C1 , IUPAC Name: pyrazole +Compound Failed: [O] , IUPAC Name: oxo +Compound Failed: I=O , IUPAC Name: iodoso +Compound Failed: [SH] , IUPAC Name: mercapto +Compound Success: C1=CC2=C(C=NC=C2)N=C1 , IUPAC Name: 1,7-napththyridine +Compound Failed: [CH]=C , IUPAC Name: vinyl +Compound Success: [O]CC , IUPAC Name: ethoxy +Compound Success: [N]=[N+]=[N-] , IUPAC Name: azido +Compound Failed: O=[C]O , IUPAC Name: carboxy +Compound Failed: [CH2]CCCC , IUPAC Name: pentyl +Compound Success: C12=C(CC=C2)C=CC=C1 , IUPAC Name: indene +Compound Failed: [CH2]CCCCCCCCCCCCCCC , IUPAC Name: cetyl +Compound Failed: [C]C1=CC=CC=C1 , IUPAC Name: alpha-tolyl +Compound Failed: O=[C]OCC , IUPAC Name: carbethoxy +Compound Failed: [SiH2] , IUPAC Name: silyene +Compound Failed: N1[C]=CC=C1 , IUPAC Name: pyrryl +Compound Failed: [CH2]C#C , IUPAC Name: propargyl +Compound Success: C=CC(C)=O , IUPAC Name: acryloyl +Compound Success: C12=CC=CC1=CC=CN2 , IUPAC Name: cyclopenta[b]pyridine +Compound Success: O1SC=CN1 , IUPAC Name: 5H-1,2,5-oxathiazole +Compound Failed: [CH2]C=CC1=CC=CC=C1 , IUPAC Name: cinnamyl +Compound Success: [O]CC1=CC=CC=C1 , IUPAC Name: benzoxy +Compound Success: OC(C1=CC=CC=C1)C2=CC=CC=C2 , IUPAC Name: benzhydrol +Compound Failed: O=[C]CCCCC[C]=O , IUPAC Name: pimeloylCompound Failed: [C]#N , IUPAC Name: cyanoCompound Failed: CCCCCCCCCCC[C]=O , IUPAC Name: lauroyl + + +Compound Success: C1=CCC=CO1 , IUPAC Name: 4H-pyranCompound Success: C12=NC3=CC=CC=C3C=C1C=CC=C2 , IUPAC Name: acridine +Compound Success: [O]CC(C)C , IUPAC Name: isobutoxy + +Compound Failed: [CH]C1=CC=CC=C1 , IUPAC Name: tolylene +Compound Success: O1N=NN=C1 , IUPAC Name: 1,2,3,4-oxatriazole +Compound Success: CC=CC=CC(O)=O , IUPAC Name: sorboyl +Compound Failed: [CH2]CCC , IUPAC Name: butyl +Compound Success: C/N=N/C , IUPAC Name: azo +Compound Success: C1CC1 , IUPAC Name: cyclopropane +Compound Failed: [CH2]CCCCCCCCCCCCC , IUPAC Name: myristyl +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane +Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthaleneCompound Success: [O]C#N , IUPAC Name: cyanato + +Compound Failed: [CH2]CC(C)C , IUPAC Name: isopentyl +Compound Success: [N]=O , IUPAC Name: nitroso +Compound Success: O1C=NC=C1 , IUPAC Name: oxazole +Compound Failed: O=[C]CC , IUPAC Name: propionylCompound Success: C12=CN=CN=C1C=CC=C2 , IUPAC Name: quinazoline + +Compound Success: N[NH] , IUPAC Name: hydrazino +Compound Success: N1=CN=CN=C1 , IUPAC Name: 1,3,5-triazine +Compound Failed: [CH2]C1=CC=CC=C1 , IUPAC Name: benzyl +Compound Failed: N[C@@H]([C@@H](C)CC)[C]=O , IUPAC Name: isoleucyl +Compound Success: [O]C(C)CC , IUPAC Name: sec-butoxy +Compound Success: [NH]C(N)=N , IUPAC Name: guanidino +Compound Success: N1CCNCC1 , IUPAC Name: piperazine +Compound Success: [S]C , IUPAC Name: methylthio +Compound Success: NC1=CC=CC=C1 , IUPAC Name: anilino +Compound Failed: [CH2]C=C , IUPAC Name: allylCompound Failed: C[C]C , IUPAC Name: isopropylidene +Compound Failed: CCCCCC[C]=O , IUPAC Name: enanthoyl +Compound Success: O=[S](N)=O , IUPAC Name: sulfamoyl +Compound Success: [NH]N=O , IUPAC Name: nitrosamino +Compound Failed: [CH]C1=CC=CO1 , IUPAC Name: furfurylidene +Compound Success: S1SC=CC1 , IUPAC Name: 1,2-dithiole +Compound Success: NCC1=CC=CC(CN)=C1 , IUPAC Name: xylylene +Compound Failed: CCCCCCCCC[C]=O , IUPAC Name: decanoyl +Compound Failed: [O][SiH3] , IUPAC Name: siloxy +Compound Success: [NH]C1=CC=C(C)C=C1 , IUPAC Name: toluidino +Compound Success: OC1=CC=C(C)C=C1 , IUPAC Name: cresyl +Compound Failed: N[C]=O , IUPAC Name: carbamoyl +Compound Success: O1SCC=C1 , IUPAC Name: 3H-1,2-oxathiole diff --git a/tests/cgenff/global_chem_test/15/log/trial.log b/tests/cgenff/global_chem_test/15/log/trial.log new file mode 100644 index 00000000..b89b0545 --- /dev/null +++ b/tests/cgenff/global_chem_test/15/log/trial.log @@ -0,0 +1,22 @@ +Compound Success: CC=O , IUPAC Name: aldehyde +Compound Success: CC#N , IUPAC Name: acetonitrile +Compound Success: C/C=C/C#N , IUPAC Name: crotononitrile +Compound Success: O=C(C=CC1=O)N1CC , IUPAC Name: n-ethylmaleimide +Compound Success: COC(C#C)=O , IUPAC Name: methyl +Compound Success: CNC(C=C)=O , IUPAC Name: methylacrylamide +Compound Success: CC(CBr)=O , IUPAC Name: bromoacetone +Compound Success: C/C=C/C(OCC)=O , IUPAC Name: ethyl +Compound Success: CC#C , IUPAC Name: prop-1-yne +Compound Success: CNC(CCl)=O , IUPAC Name: n-methylchloroacetamide +Compound Success: CN1C(C=CC1=O)=O , IUPAC Name: n-methylmaleimide +Compound Success: CN=C=S , IUPAC Name: isothiocyanatomethane +Compound Success: CNC(C(C)Br)=O , IUPAC Name: n-methyl-2-bromopropanamide +Compound Success: CC=C , IUPAC Name: prop-1-ene +Compound Success: CC#CC(OC)=O , IUPAC Name: methyl +Compound Success: COC(C=C)=O , IUPAC Name: methylCompound Success: CC1OC1 , IUPAC Name: 2-methyloxirane +Compound Success: N#CC(C(N)=O)=C , IUPAC Name: 2-cyanoacrylamide +Compound Success: CS , IUPAC Name: methylsulfane +Compound Success: CF , IUPAC Name: fluoromethane +Compound Success: C/C=C/C(N)=O , IUPAC Name: crotonamide +Compound Success: CNC(C(C)Cl)=O , IUPAC Name: n-methyl-2-chloropropanamide +Compound Success: CCN=C=S , IUPAC Name: isothiocyanatoethane diff --git a/tests/cgenff/global_chem_test/16/log/trial.log b/tests/cgenff/global_chem_test/16/log/trial.log new file mode 100644 index 00000000..df0e0cc3 --- /dev/null +++ b/tests/cgenff/global_chem_test/16/log/trial.log @@ -0,0 +1,29 @@ +Compound Success: C12=CC=CC=C1OC=C2 , IUPAC Name: benzofuran +Compound Success: S=C1NC=CCN1 , IUPAC Name: 3,4-dihydropyrimidine-2(1H)-thione +Compound Success: C12=CC=CC=C1CCN2 , IUPAC Name: indoline +Compound Success: C12=CC=CC=C1C=NC=N2 , IUPAC Name: quinazoline +Compound Success: C1(N2CCNCC2)=CC=CC=C1 , IUPAC Name: phenylpiperazine +Compound Success: O=C(N1)SCC1=O , IUPAC Name: thiazolidine-2,4-dione +Compound Success: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3 , IUPAC Name: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one +Compound Success: C12=CC=CC=C1C=CN2 , IUPAC Name: indole +Compound Success: C12=CC=CC=C1NC=N2 , IUPAC Name: benzimidazole +Compound Success: C12=CC=CC=C1C=NC=C2 , IUPAC Name: isoquinoline +Compound Success: C12=CC=CC=C1SC=C2 , IUPAC Name: benzothiophene +Compound Success: NC1=CC=CN=N1 , IUPAC Name: aminopyridazine +Compound Success: OCC1OC(O)C(O)C(O)C1O , IUPAC Name: 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol +Compound Success: O=C1NC=NC2=CC=CC=C21 , IUPAC Name: 4-hydroxyquinazoline +Compound Success: C1(C=CC=C2)=C2NC(C=CC=C3)=C3C=N1 , IUPAC Name: 5H-dibenzo[b,e][1,4]diazepineCompound Success: C1=CNC=CC1 , IUPAC Name: 1,4-dihydropyridine +Compound Success: C12=CC=CC=C1C=CC=N2 , IUPAC Name: quinoline +Compound Success: C12=CC=CC=C1CCNC2 , IUPAC Name: 1,2,3,4-tetrahydroisoquinoline +Compound Success: N1(CC2=CC=CC=C2)CCCCC1 , IUPAC Name: benzylpiperidine +Compound Success: O=C1C=COC2=CC=CC=C21 , IUPAC Name: chromone +Compound Success: C12=CC=CC=C1CCCN2 , IUPAC Name: 1,2,3,4-tetrahydroquinoline +Compound Success: C12=CC=CC=C1N=CC=N2 , IUPAC Name: quinoxaline +Compound Success: C1(C2=CC=CC=C2)=CC=CC=C1 , IUPAC Name: biphenyl +Compound Success: C1(C2=CC=CC=C2C3=NN=NN3)=CC=CC=C1 , IUPAC Name: 2-(tetrazol-5-yl)biphenyl +Compound Success: O=C1N(C2CCNCC2)C3=CC=CC=C3N1 , IUPAC Name: 1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one +Compound Success: O=C1OC2=CC=CC=C2C=C1 , IUPAC Name: 2H-chromen-2-one +Compound Success: C12=CC=CC=C1OC=N2 , IUPAC Name: benzo[d]oxazole +Compound Success: C1(C2CCNCC2)=CC=CC=C1 , IUPAC Name: 4-phenylpiperidine +Compound Success: C12=NC=NC=C1NC=N2 , IUPAC Name: purine +Compound Success: O=C1NC=CCN1 , IUPAC Name: 3,4-dihydropyrimidin-2(1H)-one diff --git a/tests/cgenff/global_chem_test/17/log/trial.log b/tests/cgenff/global_chem_test/17/log/trial.log new file mode 100644 index 00000000..d9c7ee16 --- /dev/null +++ b/tests/cgenff/global_chem_test/17/log/trial.log @@ -0,0 +1,33 @@ +Compound Success: C1=C(C=C(C(=C1Cl)O)Cl)Cl , IUPAC Name: 2,4,6-trichlorophenol +Compound Success: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl , IUPAC Name: clofenotane +Compound Success: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O , IUPAC Name: bisphenol +Compound Success: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C , IUPAC Name: paraquat +Compound Success: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: lindane +Compound Success: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 3,3′,4,4′,5-pentachlorobiphenyl +Compound Success: C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,6,6′-hexachlorobiphenyl +Compound Success: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,5,5′-hexachlorobiphenyl +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene +Compound Success: C1=CC=C(C=C1)O , IUPAC Name: phenol +Compound Success: C1=CC=C2C=CC=CC2=C1 , IUPAC Name: naphthalene +Compound Success: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O , IUPAC Name: fumonisin-B1 +Compound Success: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 , IUPAC Name: xearalenone +Compound Success: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C , IUPAC Name: diazinon +Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene +Compound Success: C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,3,3′,4,4′,5′-hexachlorobiphenyl +Compound Success: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O , IUPAC Name: 2,4-dichlorophenoxyacetic +Compound Success: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl , IUPAC Name: 3,4,3′,4′-tetrachlorobiphenyl +Compound Success: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 , IUPAC Name: pyrene +Compound Success: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: dieldrin +Compound Success: c1cc(ccc1Cc2ccc(cc2)O)O , IUPAC Name: bisphenol +Compound Success: C(N)P(=O)(O)O , IUPAC Name: aminomethylphosphonic +Compound Success: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] , IUPAC Name: trifluralin +Compound Success: C(C(=O)O)NCP(=O)(O)O , IUPAC Name: glyphosate +Compound Success: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O , IUPAC Name: bisphenol +Compound Success: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 , IUPAC Name: benz[e]acephenanthrylene +Compound Success: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO , IUPAC Name: deoxynivalenol +Compound Success: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 , IUPAC Name: benzo[a]pyrene +Compound Success: CC(C)(C=NOC(=O)NC)SC , IUPAC Name: aldicarb +Compound Success: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC , IUPAC Name: linuron +Compound Success: C1=CC=C(C(=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,5,6′-hexachlorobiphenyl +Compound Success: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl , IUPAC Name: chlorpyriphos +Compound Success: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 , IUPAC Name: aflatoxin-B1 diff --git a/tests/cgenff/global_chem_test/2/log/trial.log b/tests/cgenff/global_chem_test/2/log/trial.log new file mode 100644 index 00000000..385c5f6c --- /dev/null +++ b/tests/cgenff/global_chem_test/2/log/trial.log @@ -0,0 +1,89 @@ +Compound Success: O=C1NCCC1 , IUPAC Name: pyrrolidin-2-one +Compound Success: C12=CC=CC=C1C=CO2 , IUPAC Name: benzofuran +Compound Success: N1CCCCC1 , IUPAC Name: piperidine +Compound Success: C1(C=CC=C2)=C2CCCC1 , IUPAC Name: tetrahydronaphthalene +Compound Success: C12=CC=CC=C1C=NC=N2 , IUPAC Name: quinazolineCompound Success: O1CCCCC1 , IUPAC Name: oxane +Compound Success: CCC[C@H]1CCCCC1[C@@H]2C[C@H](CCC3)C3CC2 , IUPAC Name: hexadecahydro-1H-cyclopenta[a]phenanthrene +Compound Success: O=C1C=CC(C2C[C@H](CCC3)C3CC2)C(CCC)=C1 , IUPAC Name: 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one +Compound Success: C12=CC=CC=C1C=CS2 , IUPAC Name: benzo[b]thiophene +Compound Success: C1CCNC1 , IUPAC Name: pyrrolidine +Compound Success: O=S1(NCNC2=C1C=CC=C2)=O , IUPAC Name: 3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzeneCompound Success: N1=CN=CN1 , IUPAC Name: 1H-1,2,4-Triazole +Compound Success: O=C(C=CO1)C2=C1C=CC=C2 , IUPAC Name: 4H-chromen-4-one +Compound Success: O=C(C(C=C(CCCC1)C1=C2)=C2C3=O)C4=C3C=CC=C4 , IUPAC Name: 7,8,9,10-tetrahydrotetracene-5,12-dione +Compound Success: O=C1N2C=CC[C@@H]2C1 , IUPAC Name: (R)-1-azabicyclo[3.2.0]hept-2-en-7-one +Compound Success: C1=CCC=CN1 , IUPAC Name: 1,4-dihydropyridine +Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthalene +Compound Success: CCCC1=CC=CC=C1[C@@H]2C[C@H](CCC3)C3CC2 , IUPAC Name: 7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene +Compound Success: O=C1OCCN1 , IUPAC Name: oxazolidinone +Compound Success: C12=CC=CC=C1C3=C(C=CC=C3)C2 , IUPAC Name: 9H-fluorene +Compound Success: C1(N2C(CN=C3)=NN=C2)=C3C=CC=C1 , IUPAC Name: 4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine +Compound Success: O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41 , IUPAC Name: (4aR,5aR)-4a,5a,6,12a-tetrahydrotetracene-1,11(4H,5H)-dione +Compound Success: C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2 , IUPAC Name: (3a1S,5aS,10bS)-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole +Compound Success: C12=CC=CC=C1C=NN2 , IUPAC Name: 1H-indazole +Compound Success: C1=NCCN1 , IUPAC Name: imidazoline +Compound Success: C1(C=CS2)=C2CCNC1 , IUPAC Name: 4,5,6,7-tetrahydrothieno[3,2-c]pyridine +Compound Success: O=C(NN1)CC1=O , IUPAC Name: pyrazolidine +Compound Success: [C@@H]1(C2)[C@H]2CNC1 , IUPAC Name: (1R,5S)-3-azabicyclo[3.1.0]hexane +Compound Success: O=S(C1=C2C=CC=C1)(NC=N2)=O , IUPAC Name: 2H-benzo[e][1,2,4]thiadiazine +Compound Success: O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4 , IUPAC Name: (5aR,8aR)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one +Compound Success: O=C1N2CCS[C@@H]2C1 , IUPAC Name: (R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one +Compound Success: N1=NC=CN1 , IUPAC Name: 1H-1,2,3-triazole +Compound Success: O=C(N1)CCC1=O , IUPAC Name: pyrrolidine-2,5-dione +Compound Success: C1(CC2)CCN2CC1 , IUPAC Name: quinuclidine +Compound Success: O=C1NC2=CC=CC=C2C1 , IUPAC Name: indolin-2-one +Compound Success: C1CNCCO1 , IUPAC Name: morpholine +Compound Success: O=C1C=CC([C@H]2CCC3[C@@H](CCC3)C2)C(CCC)=C1 , IUPAC Name: (9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one +Compound Success: O=C1CCC([C@@H]2C[C@H](CCC3)C3CC2)C(CCC)=C1 , IUPAC Name: 1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one +Compound Success: O=C1C[C@@H]2N1C=CCS2 , IUPAC Name: (R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one +Compound Success: O=C1C2=C(NC=N2)N=CN1 , IUPAC Name: 1,9-dihydro-6H-purin-6-one +Compound Success: O=C(C=CC1=O)C2=C1C=CC=C2 , IUPAC Name: napthalene-1,4-dione +Compound Success: C12=CC=CC=C1NC3=C(C=CC=C3)S2 , IUPAC Name: 10H-Phenothiazine +Compound Success: O=C(CC1)NC2=C1C=CC=C2 , IUPAC Name: 3,4-dihydroquino-2(1H)-one +Compound Success: C1=NC=CC=N1 , IUPAC Name: diazineCompound Success: C1CCOC1 , IUPAC Name: tetrahydrofuran +Compound Success: O=C(CN1)NC1=O , IUPAC Name: imidazolidine-2,4-dione +Compound Success: C1CCC1 , IUPAC Name: cyclobutane +Compound Success: O=C1N=C2C=CC=CC2=CNC1 , IUPAC Name: 3,4-dihydro-2H-benzo[e][1,4]diazepin-2-one +Compound Success: O=C(N1)CCCC1=O , IUPAC Name: piperidine-2,6-dione +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane +Compound Success: C1=CC=CN1 , IUPAC Name: 1H-pyrrole +Compound Success: O=C1NCC1 , IUPAC Name: azetidin-2-one +Compound Success: C12=CC=CC=C1C=NO2 , IUPAC Name: benzo[d]isoxazole +Compound Success: C1=CC=CS1 , IUPAC Name: thiophenyl +Compound Success: C1=CC=CN=C1 , IUPAC Name: pyridine +Compound Success: O1CCOC1 , IUPAC Name: 1,3-dioxolane +Compound Success: O=C(N1)NC=CC1=O , IUPAC Name: pyrimidine-2,4(1H,3H)-dione +Compound Success: C12=CC=CC=C1N=CN2 , IUPAC Name: 1H-benzo[d]imidazole +Compound Success: C1CC1 , IUPAC Name: cyclopropane +Compound Success: C1=CCCCC1 , IUPAC Name: cyclohexene +Compound Success: O=C1N=CC=CN1 , IUPAC Name: pyrimidin-2(1H)-one +Compound Success: C12=CC=CC=C1CCC3=C(C=CC=C3)N2 , IUPAC Name: 10,11-dihydro-5H-dibenzo[b,f]azepine +Compound Success: O=C(C=CN1)C2=C1N=CC=C2 , IUPAC Name: 1,8-naphthyridin-4(1H)-one +Compound Success: O=C(N1)CCCC1=O , IUPAC Name: 2,3-dihydro-1H-indene +Compound Success: O=C(CS1)NC1=O , IUPAC Name: thiazolidine-2,4-dione +Compound Success: C12=CC=CC=C1C=CN2 , IUPAC Name: indole +Compound Success: O=C1OCC1 , IUPAC Name: oxetan-2-one +Compound Success: C1=CN=CC=N1 , IUPAC Name: pyrazine +Compound Success: N1CCNCC1 , IUPAC Name: piperazine +Compound Success: C1NCCCCC1 , IUPAC Name: azepane +Compound Success: N1=CC=CN1 , IUPAC Name: 1H-pyrazole +Compound Success: N1=NN=C[N]1 , IUPAC Name: tetrazole +Compound Success: C1CO1 , IUPAC Name: epoxide +Compound Success: O=C1CCCC1 , IUPAC Name: cyclopentanone +Compound Success: C1(CC(C2)C3)CC2CC3C1 , IUPAC Name: adamantane +Compound Success: C12=CNC=NC1=NC=N2 , IUPAC Name: 1H-purine +Compound Success: C12=CC=CC=C1C=CC=N2 , IUPAC Name: quinoline +Compound Success: C1=NN=CS1 , IUPAC Name: 1,3,4-thiadiazole +Compound Success: O=C1C2=C(C=CC=C2)NC=C1 , IUPAC Name: quinolin-4(1H)-one +Compound Success: C1CCCC1 , IUPAC Name: cyclopentane +Compound Success: C1=CC=CO1 , IUPAC Name: furan +Compound Success: C1=CC=NO1 , IUPAC Name: isoxazole +Compound Success: O=C1NNC=N1 , IUPAC Name: 1,2-dihydro-3H-1,2,4-triazol-3-one +Compound Success: C12=CC=CC=C1CC3=C(C=CC=C3)S2 , IUPAC Name: 9H-thioxanthene +Compound Success: C1=NC=CS1 , IUPAC Name: thiazole +Compound Success: C1=NC=CN1 , IUPAC Name: imidazole +Compound Success: C1(C=CC=C2)=C2CCNC1 , IUPAC Name: 1,2,3,4-tetrahydroisoquinoline +Compound Success: C12=CCCC[C@@H]1CCC=C2 , IUPAC Name: (R)-1,2,3,7,8,8a-hexahydronaphthalene +Compound Success: O=C(C(NC=N1)=C1N2)NC2=O , IUPAC Name: 3,7-dihydro-1H-purine-2,6-dione +Compound Success: C12=CC=CC3=C1C(C[C@@H]4[C@@H]2CCCN4)=CN3 , IUPAC Name: (6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline +Compound Success: C12CCCC(CC2)N1 , IUPAC Name: 8-azabicyclo[3.2.1]octane diff --git a/tests/cgenff/global_chem_test/3/log/trial.log b/tests/cgenff/global_chem_test/3/log/trial.log new file mode 100644 index 00000000..253e80c8 --- /dev/null +++ b/tests/cgenff/global_chem_test/3/log/trial.log @@ -0,0 +1,13 @@ +Compound Success: CC1=NC=C(C(=C1O)CO)CO , IUPAC Name: b6 +Compound Success: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C , IUPAC Name: vitamin +Compound Success: C1=CC(=CN=C1)C(=O)O , IUPAC Name: niacin +Compound Success: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C , IUPAC Name: vitamin +Compound Success: OCCC1=C(C)[N+](CC2=CN=C(C)N=C2N)=CS1 , IUPAC Name: thiamine +Compound Success: CC(C)(CO)C(C(=O)NCCC(=O)O)O , IUPAC Name: pantothenic +Compound Success: C(C(C1C(=C(C(=O)O1)O)O)O)O , IUPAC Name: vitamin +Compound Success: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C , IUPAC Name: vitamin +Compound Success: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 , IUPAC Name: biotin +Compound Success: OC[C@H](O)[C@H](O)[C@H](O)CN(C(C=C1C)=C(C=C1C)N=C2C(N3)=O)C2=NC3=O , IUPAC Name: riboflavin +Compound Success: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N , IUPAC Name: folate +Compound Success: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C , IUPAC Name: vitamin +Compound Success: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O , IUPAC Name: b12 diff --git a/tests/cgenff/global_chem_test/4/log/trial.log b/tests/cgenff/global_chem_test/4/log/trial.log new file mode 100644 index 00000000..8145c482 --- /dev/null +++ b/tests/cgenff/global_chem_test/4/log/trial.log @@ -0,0 +1,41 @@ +Compound Success: C1CCOC1 , IUPAC Name: tetrahydrofuran +Compound Success: CC(C)(C)OC , IUPAC Name: tert-butyl +Compound Success: CC(=O)O , IUPAC Name: acetic +Compound Success: CC(=O)N(C)C , IUPAC Name: dimethylacetamide +Compound Success: CC#N , IUPAC Name: acetonitrile +Compound Success: CCCCCC , IUPAC Name: n-hexane +Compound Failed: C(Cl)(Cl)Cl , IUPAC Name: chloroform +Compound Success: CN(C)P(=O)(N(C)C)N(C)C , IUPAC Name: hexamethylphosphoramide +Compound Success: CCO , IUPAC Name: ethanol +Compound Success: CCCCC , IUPAC Name: n-pentane +Compound Success: CC(C)O , IUPAC Name: 2-propanol +Compound Success: C1CCNC1 , IUPAC Name: pyrrolidine +Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine +Compound Failed: O([Si](C)(C)C)[Si](C)(C)C , IUPAC Name: hexamethyldisiloxane +Compound Success: COCCOC , IUPAC Name: 1,2-dimethoxyethane +Compound Success: C(CO)O , IUPAC Name: ethylene +Compound Success: C1COCCOCCOCCOCCOCCO1 , IUPAC Name: 18-crown-6 +Compound Success: CC1=C(C(=C(C(=C1C)C)C)C)C , IUPAC Name: hexamethylbenzene +Compound Success: COCCOCCOC , IUPAC Name: diglyme +Compound Success: CCOC(=O)C , IUPAC Name: ethyl +Compound Success: CC(=O)C , IUPAC Name: acetone +Compound Success: CC(C)(C)O , IUPAC Name: tert-butyl +Compound Success: C1COCCO1 , IUPAC Name: dioxane +Compound Success: C(CCl)Cl , IUPAC Name: 1,2-dichloroethane +Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene +Compound Success: C1=CNC=C1 , IUPAC Name: pyrrole +Compound Success: CO , IUPAC Name: methanol +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane +Compound Success: CCC(=O)C , IUPAC Name: ethyl +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene +Compound Success: C=C , IUPAC Name: ethylene +Compound Success: CCOCC , IUPAC Name: diethyl +Compound Success: CS(=O)C , IUPAC Name: dimethyl +Compound Success: CN(C)C=O , IUPAC Name: dimethylformamide +Compound Failed: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C , IUPAC Name: silicon +Compound Success: CC=C , IUPAC Name: propylene +Compound Success: C(C(F)(F)F)OCC(F)(F)F , IUPAC Name: grease +Compound Success: C(Cl)Cl , IUPAC Name: dichloromethane +Compound Success: C[N+](=O)[O-] , IUPAC Name: nitromethane +Compound Success: CCN(CC)CC , IUPAC Name: triethylamine +Compound Success: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C , IUPAC Name: butylated diff --git a/tests/cgenff/global_chem_test/5/log/trial.log b/tests/cgenff/global_chem_test/5/log/trial.log new file mode 100644 index 00000000..bc226c87 --- /dev/null +++ b/tests/cgenff/global_chem_test/5/log/trial.log @@ -0,0 +1,27 @@ +Compound Success: C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F , IUPAC Name: perfluorohexanesulfonic +Compound Success: FC(F)(C(F)(C(O)=O)F)C(F)(F)F , IUPAC Name: perfluorobutanoic +Compound Success: C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluoro-n-pentanoic +Compound Success: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluorohexanoic +Compound Success: CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F , IUPAC Name: 2-(N-ethyl-perfluorooctane +Compound Success: C(=O)(C(C(F)(F)F)(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)F)O , IUPAC Name: 2,2,3,3-tetrafluoro-3-((1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl)oxy)propanoic +Compound Success: C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F , IUPAC Name: perfluorodecanesulfonic +Compound Success: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluorononanoic +Compound Success: CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F , IUPAC Name: 2-(N-Methyl-perfluorooctane +Compound Failed: FC(Cl)(C(F)(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(S(=O)(O[K])=O)F)F)F , IUPAC Name: 6:2 +Compound Success: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluoroheptanoic +Compound Success: C(=O)(C(OC(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluoro-3,5,7,9,11-pentaoxadodecanoic +Compound Success: C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F , IUPAC Name: perfluorobutanesulfonic +Compound Success: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)F , IUPAC Name: hexafluoropropylene +Compound Success: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F , IUPAC Name: perfluoroheptanesulfonic +Compound Success: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluorotetradecanoic +Compound Success: C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F , IUPAC Name: h,1h,2h,2h-perfluorooctanesulfonic +Compound Success: C1(C(O1)(F)F)(C(F)(F)F)F , IUPAC Name: hexafluoropropylene +Compound Success: C(=O)(C(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluoro-3,5,7,9-tetraoxadecanoic +Compound Success: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F , IUPAC Name: perfluoropentanesulfonic +Compound Success: C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F , IUPAC Name: nafion +Compound Success: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F , IUPAC Name: 4,8-dioxa-3H-perfluorononanoic +Compound Success: C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F , IUPAC Name: perfluorononanesulfonic +Compound Success: C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluorodecanoic +Compound Success: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F , IUPAC Name: 2-(perfluorooctyl)ethane-1-sulfonic +Compound Success: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluorotridecanoic +Compound Success: C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O , IUPAC Name: perfluoroundecanoic diff --git a/tests/cgenff/global_chem_test/6/log/trial.log b/tests/cgenff/global_chem_test/6/log/trial.log new file mode 100644 index 00000000..bde45f52 --- /dev/null +++ b/tests/cgenff/global_chem_test/6/log/trial.log @@ -0,0 +1,47 @@ +Compound Success: C12=CC=CC=C1C=CN2 , IUPAC Name: indole +Compound Success: O=C1NCC=CN1 , IUPAC Name: dihydropyrimidone +Compound Success: C12=C(NCCC2)C=CC=C1 , IUPAC Name: tetrahydraquinoline +Compound Success: C12=C(NCC2)C=CC=C1 , IUPAC Name: indoline +Compound Success: O=C1NC2=C(C=CC=C2)C=N1 , IUPAC Name: quinazolinone +Compound Success: C12=C(C=NC=C2)C=CC=C1 , IUPAC Name: isoquinoline +Compound Success: CCCCCCCC[C@@H]1[C@H](CCC1)CCCCCCC(O)=O , IUPAC Name: prostanoic +Compound Success: C=C1C2CCCC3C(CC3)C2OC1=O , IUPAC Name: 5,7,5-lactone +Compound Success: N12C=CC=C1C=CC=C2 , IUPAC Name: indolizine +Compound Success: N1(CC2=CC=CC=C2)CCCCC1 , IUPAC Name: benzylpiperidine +Compound Success: C12CCCCC1C3C(C(CCC4)C4CC3)CC2 , IUPAC Name: steroid +Compound Success: S=C(N1)SCC1=O , IUPAC Name: rhodanine +Compound Success: NC1=NN=CC=C1 , IUPAC Name: aminopyridazine +Compound Success: ONC(CCC(C)=O)=O , IUPAC Name: hydroxyamate +Compound Success: O=C1NC2CCCC2C1 , IUPAC Name: trans-lactam +Compound Success: C12=CC=CC=C1C3(CCNCC3)CC2 , IUPAC Name: spiroindanylpiperidine +Compound Success: C12=CC=CC=C1OC=N2 , IUPAC Name: benzoxazole +Compound Success: C12CNCC1CCCC2 , IUPAC Name: hexahydroisoindole +Compound Success: C1(C2=C(C3=CC=CC=C3)C=CC=C2)=NN=NN1 , IUPAC Name: biphenyltetrazole +Compound Success: [H]C(/N=N/CC)=O , IUPAC Name: N-acylhydrazone +Compound Success: C12=CC=CC=C1N=C(C3=CC=CC=C3)S2 , IUPAC Name: 2-arylbenzothiazole +Compound Success: C1CCCC2(CCCCO2)O1 , IUPAC Name: 6,6-spiroacetal +Compound Success: OCC1OC(O)C(O)C(O)C1O , IUPAC Name: carbohydrate +Compound Success: CC1(C)C=CC2=CC=CC=C2O1 , IUPAC Name: 3,3-dimethylbenzopyran +Compound Success: C12=CC=CC=C1N=CC=N2 , IUPAC Name: quinoxaline +Compound Success: C12=CC=CC=C1N=CC=C2 , IUPAC Name: quinoline +Compound Success: C12=CC=CC=C1C=CO2 , IUPAC Name: benzofuran +Compound Success: C1(C2=CC=CC=C2)=CC=CC=C1 , IUPAC Name: biphenyl +Compound Success: C1(N2CCNCC2)=CC=CC=C1 , IUPAC Name: arylpiperizine +Compound Success: C12=CC=CC=C1C=CS2 , IUPAC Name: benzothiophene +Compound Success: O=C1OC2CCCC2C1 , IUPAC Name: trans-lactone +Compound Success: O=C1N(C2CCNCC2)C3=CC=CC=C3N1 , IUPAC Name: benzimidazolone +Compound Success: O=C1OC2=C(C=CC=C2)C=C1 , IUPAC Name: coumarin +Compound Success: C12=CC=CC=C1NC=N2 , IUPAC Name: benzimidazole +Compound Success: C12=NC=NC=C1NC=N2 , IUPAC Name: purine +Compound Success: C1CC=CC=N1 , IUPAC Name: dihydropyridine +Compound Success: O=C1C=CC2=CC=CC=C2N1 , IUPAC Name: pyranoquinolone +Compound Success: O=C1C2=C(OCC=C2)C=CN1 , IUPAC Name: pyranopyridone +Compound Success: O=C1CN=C(C2=CC=CC=C2)C3=C(C=CC=C3)N1 , IUPAC Name: benzodiazepine +Compound Success: O=C1NCCNC2=CNN=C21 , IUPAC Name: 1,4-pyrazolodiazepin-8-one +Compound Success: C1(C2CCNCC2)=CC=CC=C1 , IUPAC Name: arylpiperidine +Compound Success: C12=C(CNCC2)C=CC=C1 , IUPAC Name: tetrahydroisoquinoline +Compound Success: O=C1C=COC2=C1C=CC=C2 , IUPAC Name: chromone +Compound Success: C1(NC2)=CC=CC=C1N3C2=CN=C3 , IUPAC Name: imidazolequinoxaline +Compound Success: O=C1C=CNC1 , IUPAC Name: pyrrolinone +Compound Success: OC(C1=CC=CC=C1N2)C2=O , IUPAC Name: 3,3-hydroxy-2-oxindole +Compound Success: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3 , IUPAC Name: triazaspirodecanone diff --git a/tests/cgenff/global_chem_test/7/log/trial.log b/tests/cgenff/global_chem_test/7/log/trial.log new file mode 100644 index 00000000..e77bdc4c --- /dev/null +++ b/tests/cgenff/global_chem_test/7/log/trial.log @@ -0,0 +1,90 @@ +Compound Success: C(=O)I , IUPAC Name: acyl +Compound Success: CCC(CC)CO , IUPAC Name: 2-ethyl-1-butanol +Compound Success: [NH4+].[NH4+].[O-]S(=O)(=O)[S-] , IUPAC Name: diammonium +Compound Success: CN(C)C , IUPAC Name: trimethylamine +Compound Success: CCO , IUPAC Name: ethanol +Compound Success: O=C=O , IUPAC Name: carbon +Compound Success: N1CC2CCCC2CC1 , IUPAC Name: perhydroisoquinoline +Compound Success: C1(CC=C2)=C2C=CC=C1 , IUPAC Name: 1H-indene +Compound Success: C1CCCC1 , IUPAC Name: cyclopentane +Compound Success: [Cl] , IUPAC Name: chlorine +Compound Success: C=C , IUPAC Name: ethene +Compound Success: CC(C)=O , IUPAC Name: propan-2-one +Compound Success: C/N=N/C , IUPAC Name: (E)-1,2-dimethyldiazene +Compound Success: CC(F)(F)F , IUPAC Name: 1,1,1-trifluoroethane +Compound Success: C[N+]([O-])=O , IUPAC Name: nitromethane +Compound Success: CCC=C , IUPAC Name: but-1-ene +Compound Success: C1=CC1 , IUPAC Name: cyclopropene +Compound Success: S(=O)(=O) , IUPAC Name: sulfoxide +Compound Success: C12=CC=CC=C1C=C3C(C=CC=C3)=C2 , IUPAC Name: anthracene +Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane +Compound Success: C12(CCCCC1)CCCCC2 , IUPAC Name: spiro[5.5]undecane +Compound Success: N1CCCCC1 , IUPAC Name: pyridineCompound Success: OC1CCCCC1 , IUPAC Name: phenol +Compound Success: C=[N+]=[N-] , IUPAC Name: diazomethane +Compound Success: [2H][CH2]C , IUPAC Name: deuteroethane +Compound Success: C1=CC=CC(CCC2)=C12 , IUPAC Name: indane +Compound Success: C1CCCCCC1 , IUPAC Name: cycloheptane +Compound Success: C[N+](C)(C)C , IUPAC Name: tetramethylammonium +Compound Success: CC#C , IUPAC Name: prop-1-yne +Compound Success: CN1CCCC1 , IUPAC Name: methyl +Compound Success: [N+](=O)[O-] , IUPAC Name: nitro +Compound Success: NC , IUPAC Name: secondary +Compound Success: N , IUPAC Name: primary +Compound Success: C(=O)F , IUPAC Name: acyl +Compound Success: C(=O)O , IUPAC Name: carboxylic +Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthalene +Compound Success: CC(N(C)C)=O , IUPAC Name: N,N-dimethylacetamide +Compound Success: C=1(C=CC=CC1) , IUPAC Name: phenyl +Compound Failed: C1=CC=C1 , IUPAC Name: cyclobutadiene +Compound Success: CCOCC , IUPAC Name: diethyl +Compound Success: C1CCCCC1C1CCCCC1 , IUPAC Name: bicyclohexyl +Compound Success: NO , IUPAC Name: hydroxyl +Compound Success: C1=CCC=CC1 , IUPAC Name: cyclohexa-1,4-diene +Compound Success: CCC#C , IUPAC Name: but-1-yne +Compound Success: C1=CCC=C1 , IUPAC Name: cyclopenta-1,3-diene +Compound Success: CC=C , IUPAC Name: prop-1-ene +Compound Success: C/C(N(C)C)=N/C , IUPAC Name: (Z)-N,N,N'-trimethylacetimidamide +Compound Success: CCC=O , IUPAC Name: propanol +Compound Success: COC , IUPAC Name: ether +Compound Success: C(=O)Cl , IUPAC Name: acyl +Compound Success: CC(OC)=O , IUPAC Name: methyl +Compound Success: S , IUPAC Name: thiol +Compound Success: CC#CC , IUPAC Name: 2-butyne +Compound Success: CS , IUPAC Name: methanethiol +Compound Success: C1(C2=CC=CC=C2)=CC=CC=C1 , IUPAC Name: 1,1'-biphenyl +Compound Success: C1=CCCC=C1 , IUPAC Name: cyclohexa-1,3-diene +Compound Success: C1(C=CC=C2)=C2C(C=CC=C3)=C3C4=C1C=CC=C4 , IUPAC Name: triphenylene +Compound Failed: Cl , IUPAC Name: chlorine +Compound Failed: C([N-][N+]#N) , IUPAC Name: azide +Compound Success: *N , IUPAC Name: amino +Compound Success: CC(=O)C , IUPAC Name: ketone +Compound Failed: C#N , IUPAC Name: hydrogen +Compound Success: C/C(C)=N/C , IUPAC Name: N-methylpropan-2-imine +Compound Success: CC , IUPAC Name: ethane +Compound Success: C=1CCCCC=1 , IUPAC Name: cyclohexene +Compound Failed: [H] , IUPAC Name: hydrogen +Compound Success: C12=CC=CC1=CC=C2 , IUPAC Name: pentalene +Compound Success: CC=O , IUPAC Name: aldehyde +Compound Failed: C=O , IUPAC Name: formaldehyde +Compound Success: CC(C)(C)OC , IUPAC Name: methyl +Compound Success: CC(C)OC(C)C , IUPAC Name: diisopropyl +Compound Success: COC , IUPAC Name: dimethyl +Compound Success: C(=O)Br , IUPAC Name: acyl +Compound Failed: OS(=O)(=S)O , IUPAC Name: thiosulfate +Compound Success: [NH]1CCCC1 , IUPAC Name: 1H-pyrrole +Compound Success: N , IUPAC Name: enamine +Compound Success: C1=CC=C(C=C1)S , IUPAC Name: benzene +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene +Compound Failed: F , IUPAC Name: fluorine +Compound Success: C(=O)N , IUPAC Name: amide +Compound Success: C(=O)OC , IUPAC Name: ester +Compound Success: C1CCC1 , IUPAC Name: cyclobutane +Compound Failed: Br , IUPAC Name: bromine +Compound Failed: CC=C=C(C)C , IUPAC Name: 2-methylpenta-2,3-diene +Compound Success: C , IUPAC Name: methane +Compound Success: COCCl , IUPAC Name: chloromethyl +Compound Success: CC(=O)OC(=O)C , IUPAC Name: acetic +Compound Success: O , IUPAC Name: primary +Compound Success: C1OC=CC=1 , IUPAC Name: furan +Compound Success: C1CC1 , IUPAC Name: cyclopropane +Compound Success: CCS , IUPAC Name: ethanethiol diff --git a/tests/cgenff/global_chem_test/8/log/trial.log b/tests/cgenff/global_chem_test/8/log/trial.log new file mode 100644 index 00000000..3d54c68a --- /dev/null +++ b/tests/cgenff/global_chem_test/8/log/trial.log @@ -0,0 +1,76 @@ +Compound Success: C1(C2=CC=CN=C2)=NC=CC=C1 , IUPAC Name: [2,3′-bipyridine]-4,5′ +Compound Success: SCCSC(C(O)=O)CC(N)C , IUPAC Name: sulfaneethylenesulfanediyl(4-amino-1-carboxypentane) +Compound Success: COC1NCCCC1 , IUPAC Name: piperidine-oxymethylene +Compound Success: BrC(C1CCCC(C(CCC)C)C1)C2=CC=CC=C2 , IUPAC Name: 1,3-phenylene(1-bromoethylene)cyclohexane(2-butylethylene) +Compound Success: CCC , IUPAC Name: propane-1,3-diyl +Compound Success: NCCNC(C1/C(C(C=O)CC1)=N/NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)=O , IUPAC Name: oxyterephthaloyloxyhexane +Compound Success: CC1=CC=C2C=CC=CC2=C1C3=CC=C4C(Cl)=CC=CC4=C3 , IUPAC Name: (5′-chloro[1,2′-binaphthalene])methylene +Compound Success: NC1(C(O)=O)CC1 , IUPAC Name: 1-carboxylatoethylene +Compound Success: OCCCNCSCCNC1CCCCC1 , IUPAC Name: oxyethyleneiminomethylenesulfanediylethyleneiminocyclohexane +Compound Success: ClC1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)C(Br)=C2 , IUPAC Name: 3′-bromo-2-chloro[1,1′:4′,1′′-terphenyl]-4,4′′ +Compound Failed: O=C=C(N)SC1=CC=CC=C1 , IUPAC Name: imino[1-oxo-2-(phenylsulfanyl)ethylene] +Compound Success: SCCSC(N)CC(C)C(O)=O , IUPAC Name: sulfaneethylenesulfanediyl(2-amino-4-carboxypentane) +Compound Success: C1(C(NC2CCCCC2)C3=CC=CC=C3)=CC=CC=N1 , IUPAC Name: pyridine-(phenylmethylene)iminocyclohexane +Compound Success: C=CC1=CC=CC=C1 , IUPAC Name: 1-phenylethylene +Compound Success: C1(C2)=NN=C2N1 , IUPAC Name: 4H-1,2,4-triazole-3,5-diylmethylene +Compound Success: OC(Cl)(CNCOC)Cl , IUPAC Name: oxy(1,1-dichloroethylene)imino(1-oxoethylene) +Compound Success: C1(C2=C(C=C3)C(C3=C(C4=CNC=C4C5=C(C=C6)C(C6=CC=C7)=C7C=C5)C=C8)=C8C=C2)=CC=CN=C1 , IUPAC Name: pyridine-acenaphthylene-3,8-diylpyrrole-diylacenaphthylene +Compound Success: ONCNNC , IUPAC Name: oxyiminomethylenehydrazine-methylene +Compound Success: C12=CC=CC=C1C=C(C3=CC=CC(C4CCCCC4)=C3)C=C2 , IUPAC Name: naphthalene-1,4-phenylenecyclohexane +Compound Success: N=C1C=CC(C=C1)=NC2=CC=C(NC3=CC=C(NC4=CC=CC=C4)C=C3)C=C2 , IUPAC Name: nitrilocyclohexa-2,5-diene-idenenitrilo-1,4-phenyleneimino-1,4-phenyleneimino1,4-phenylene +Compound Success: C(C=C1S2)(C3=CN=CC(C4CNCCO4)=C3)=CC=C1SC5=C2C=CC=C5 , IUPAC Name: morpholine-2,6-diylpyridine-3,5-diylthianthrene +Compound Success: C1=NC=CC=C1 , IUPAC Name: pyridine +Compound Success: C1(NC2CCC(CC3=CC=CC=C3)CC2)=CC=CC=N1 , IUPAC Name: pyridine-diyliminocyclohexane(phenylmethylene) +Compound Success: OC(N=CCC=NC=O)=O , IUPAC Name: oxycarbonylnitrilopropane-idenenitrilocarbonyl +Compound Success: NC1=CC=C(N=CC=CC2=CC=C(C=CCC)C=C2)C=C1 , IUPAC Name: nitrilo-1,4-phenylenenitriloprop-2-en-3-yl-1-ylidene-1,4-phenyleneprop-1-en-1-yl-3-ylidene +Compound Success: ClC1C=CC(C(Br)C)CC1 , IUPAC Name: (6-chlorocyclohex-1-ene)(1-bromoethylene) +Compound Success: CCC(C=O)=O , IUPAC Name: 1,2-dioxobutane +Compound Success: SOCSCCCS(=O)(C1=CC=CC=C1)=O , IUPAC Name: sulfinylmethylenesulfanediylpropane-1,3-diylsulfonyl-1,4-phenylene +Compound Success: CC(CC1)CCC1C=C(CC2)CCC2=CC3CCCCC3 , IUPAC Name: cyclohexane-methanylylidenecyclohexane-idenemethanylylidenecyclohexane-methylene +Compound Success: O=[CH]S , IUPAC Name: sulfanediylcarbonyl +Compound Success: O=CC(O)=O , IUPAC Name: oxyoxalyl +Compound Success: C1(OCC2=NC=CC=C2)=CC=CC=C1 , IUPAC Name: pyridine-methyleneoxy-1,4-phenylene +Compound Success: CC(N1)=NN=C1C2=NC=CC=C2 , IUPAC Name: pyridine-4H-1,2,4-triazole-3,5-diylmethylene +Compound Success: C1(C=C2)=CC=CC2=C1C3=CC=CC=C3 , IUPAC Name: (2-phenyl-1,3-phenylene)ethylene +Compound Success: COCNC(SC1=CC=CC(CC)=C1)=O , IUPAC Name: oxymethyleneiminocarbonylsulfane-1,3-phenyleneethylene +Compound Success: SC(CC1=CC(C(C)Cl)=CC=C1)Cl , IUPAC Name: sulfane(1-chloroethylene)-1,3-phenylene(1-chloroethylene) +Compound Success: C12=CCOC1=CC=CO2 , IUPAC Name: 2H-furo[3,2-b]pyran +Compound Success: COC(C(OC)=CC(OC)=C1OC)=C1/C(C2=CC=CC=C2)=C/C3=CC=CC=C3 , IUPAC Name: (tetramethoxy-1,4-phenylene)(1,2-diphenylethene) +Compound Success: OCCCCCCOC(NC1=CC(C)=C(NC=O)C=C1)=O , IUPAC Name: oxyhexane-oxycarbonylimino(methylphenylene)iminocarbonyl +Compound Success: CC(C=C1)=CC=C1OCNCOCC(C=C2)=CC=C2C3=CC=CN=C3 , IUPAC Name: pyridine-1,4-phenylenemethyleneoxymethyleneiminomethyleneoxy-1,4-phenylenemethylene +Compound Success: C1(C2=CC3=CC=CC=C3N=C2)=CC4=CC=CC=C4N=C1 , IUPAC Name: [3,3′-biquinoline]-6,6′ +Compound Success: OCOCOCNC1=CC(CNC)=CC=C1 , IUPAC Name: oxymethyleneoxymethyleneoxymethyleneimino-1,3-phenylenemethyleneiminomethylene +Compound Failed: [H]O[SiH](C)C1=CC=CC=C1 , IUPAC Name: methylphenylsiloxane +Compound Failed: [CH]C1=NC=CC(Cl)=C1C2=CC=CN=C2 , IUPAC Name: (4-chloro[3,3′-bipyridine])methyleneCompound Success: C=C , IUPAC Name: ethene-1,2-diyl +Compound Success: C1(C2=CC=CC(C3CCCC3)=C2)=CC=CN=C1 , IUPAC Name: pyridine-1,4-phenylenecyclopentane +Compound Failed: FC(C1=CC([CH]O)=CC=C1)(F)F , IUPAC Name: oxy{[3-(trifluoromethyl)phenyl]methylene} +Compound Success: COC1=CNC=C1CC2=CC=CN=C2 , IUPAC Name: pyridine-methylenepyrrole-oxymethylene +Compound Success: CC1OCC2(COC(OCCCCCCO)OC2)CO1 , IUPAC Name: 2,4,8,10-tetraoxaspiro[5.5]undecane-oxyhexane-1,6-diyloxy +Compound Success: CCCC(CC=O)=O , IUPAC Name: 1,3-dioxohexane +Compound Success: CC(C1)CCC1CC(C2)CCC2C(C3)NCCC3CC4NCCCC4 , IUPAC Name: piperidine-methylenepiperidine-4,2-diylcyclopentane-ethylenecyclopentane-1,2-diylmethylene +Compound Success: SCC(CSCCC)Cl , IUPAC Name: sulfane(2-chloropropane)sulfanepropane +Compound Success: OC1C=CC2(CCC2C3CC=CCC3)CC1 , IUPAC Name: oxyspiro[3.5]nona-2,5-diene-7,1-diylcyclohex-4-ene-1,3-diyl +Compound Success: OC(C1=CC=C(C(OCCCCCC)=O)C=C1)=O , IUPAC Name: iminomethyleneiminocarbonyl{2-[(2,4-dinitrophenyl)hydrazono]cyclopentane}carbonyl +Compound Failed: NC(C[Si](C)(C)C)=O , IUPAC Name: imino(1-oxoethylene)silanediylpropane +Compound Success: OC(C1=CC=C(C(NNC(C2=CC=C(C=O)C=C2)=O)=O)C=C1)=O , IUPAC Name: oxyterephthaloylhydrazine-terephthaloyl +Compound Success: ClC1=CC(C2=CC=C(C3=CC=C(C)C(Cl)=C3)C=C2)=CC=C1 , IUPAC Name: (3-chlorobiphenyl)methylene(3-chloro-1,4-phenylene)methylene +Compound Success: N=C1CCCC1 , IUPAC Name: x-iminocyclopentane +Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthalene +Compound Success: CCCOC(CCC1)CC1C2=CC=CN=C2 , IUPAC Name: pyridine-cyclohexane-oxypropane +Compound Success: CNCNC1=CC=CC=C1 , IUPAC Name: (methylimino)methyleneimino-1,3-phenylene +Compound Success: C=CCC , IUPAC Name: (Z)-but-1-enel +Compound Success: C1(CC2=CN=CC(C3COCCC3)=C2)=CC=CN=C1 , IUPAC Name: pyridine-methylenepyridine(tetrahydropyran) +Compound Success: C1(CC(CC2)CC3)CC32CC1 , IUPAC Name: spiro[4.5]decane-2,8-diylmethylene +Compound Success: C/C=C1CNCCC1 , IUPAC Name: piperidine-3,5-diylideneethanediylidene +Compound Failed: CCO[PH2](N)OCC , IUPAC Name: diethoxyphosphazene +Compound Success: O=C(C1=C2C=CC(C3=CC=C4C(OCN(C5=CC=C(C6=CC=CC=C6)C=C5)CO4)=C3)=C1)NC2=O , IUPAC Name: (1,1′,3,3′-tetraoxo[5,5′-biisoindoline]-2,2′-diyl)biphenyl +Compound Success: SC(CSCCC(CCBr)Cl)I , IUPAC Name: sulfane(1-iodoethylene)sulfane(5-bromo-3-chloropentane) +Compound Success: C1(C=C2)=CC=CC2=C1 , IUPAC Name: 1,3-phenyleneethylene +Compound Success: OCN(O)-NCCl , IUPAC Name: oxymethylene-ONN-azoxy(chloromethylene) +Compound Success: N1(C2=CC3=CN=C2)C3CCCC1 , IUPAC Name: pyridine-3,5-diylpiperidine +Compound Success: O=CCCC(O)=O , IUPAC Name: oxysuccinyl +Compound Failed: [CH]C , IUPAC Name: methylmethylene +Compound Success: OCOCNCCSCNCC , IUPAC Name: 1,3-dioxa-8-thia-5,10-diazadodecane +Compound Success: NC1=CC(C)=CC(NC(CC=O)=O)=C1 , IUPAC Name: imino(x-methyl-1,3-phenylene)iminomalonyl +Compound Success: NC(C(C1=CC=C([N+]([O-])=O)C(CCBr)=C1)=O)Cl , IUPAC Name: imino(1-chloro-2-oxoethylene)(4-nitro-1,3-phenylene)(3-bromopropane) +Compound Success: O=C(OC)C1=CC=CN=C1 , IUPAC Name: pyridine-carbonyloxymethylene diff --git a/tests/cgenff/global_chem_test/9/log/trial.log b/tests/cgenff/global_chem_test/9/log/trial.log new file mode 100644 index 00000000..f7353b95 --- /dev/null +++ b/tests/cgenff/global_chem_test/9/log/trial.log @@ -0,0 +1,54 @@ +Compound Success: C#CCC1=CC=CC=C1 , IUPAC Name: prop-2-yn-1-ylbenzene +Compound Success: C1=CN=CN1 , IUPAC Name: imidazole +Compound Success: C12=CC=CC=C1CCCC2 , IUPAC Name: 1,2,3,4-tetrahydronaphthalene +Compound Failed: C#N , IUPAC Name: acetonitrile +Compound Success: O=C(N)C1CC1 , IUPAC Name: cyclopropanecarboxamide +Compound Success: C1COCCN1 , IUPAC Name: morpholine +Compound Success: C1(C2CC2)=NC=CC=N1 , IUPAC Name: 2-cyclopropylpyrimidine +Compound Success: CC(C)N1N=CC=C1 , IUPAC Name: 1-isopropyl-pyrazole +Compound Success: CC1=CC=CC=N1 , IUPAC Name: 2-methylpyridine +Compound Failed: O=S(C1=C(F)C=CC=C1F)=O , IUPAC Name: 1,3-difluoro-2-sulfonylbenzene +Compound Success: C12=NC=NC=C1C=CC=C2 , IUPAC Name: quinazoline +Compound Failed: O=S(N(CC)C)=O , IUPAC Name: N-ethyl-N-methylsulfonic +Compound Success: ClC1=CN=CC=C1C(F)(F)F , IUPAC Name: 3-chloro-4-(trifluoromethyl)pyridine +Compound Success: CCN1CCCCC1 , IUPAC Name: 1-ethylpiperidine +Compound Success: CN(C)CCOC1=CC=CC=C1 , IUPAC Name: N,N-dimethyl-2-phenoxyethan-1-amine +Compound Success: C1(N2N=CC=C2)=CC=CC=C1 , IUPAC Name: 1-phenyl-1H-pyrazole +Compound Success: C12=CC=CN=C1C=CN2 , IUPAC Name: pyrrolopyridine +Compound Success: FC1=CC(F)=CC=C1 , IUPAC Name: 1,3-difluorobenzene +Compound Success: C12=NC=CC=C1N=CCN2 , IUPAC Name: 3,4-dihydropyrido[2,3-b]pyrazine +Compound Success: CC(C)(N)C1=CC=CC=C1 , IUPAC Name: 2-phenylpropan-2-amine +Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine +Compound Failed: O=S(N1CCCC1)=O , IUPAC Name: 1-hydrosulfonylpyrrolidine +Compound Success: C1=CN=CN=C1 , IUPAC Name: pyrimidine +Compound Failed: O=S(CCC)=O , IUPAC Name: sulfonylpropane +Compound Success: FC1=CC=CC=C1 , IUPAC Name: fluorobenzene +Compound Success: C1(SC=N2)=C2C=CC=C1 , IUPAC Name: benzothiazole +Compound Success: CCC(C)(C)C , IUPAC Name: neohexane +Compound Success: C12=CC=CC=C1OC3C2C3 , IUPAC Name: 1a,6b-dihydro-1H-cyclopropa[b]benzofuran +Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine +Compound Success: OCCN1N=CC=C1 , IUPAC Name: pyrazole-1-ethanol +Compound Success: C1(C2=NC=CN2)=CC=CC=N1 , IUPAC Name: pyridinyl +Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene +Compound Success: C12=NC=CC=C1C=NC=N2 , IUPAC Name: 1,3,8-Triazanaphthalene +Compound Success: COC(NC(C)(C)C)=O , IUPAC Name: methyl +Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene +Compound Success: FC1=CC=C(Cl)C=C1 , IUPAC Name: 1-chloro-4-fluorobenzene +Compound Success: O=S(CCC)(N)=O , IUPAC Name: propanesulfonamide +Compound Success: C12=NC=CC=C1C=CN2 , IUPAC Name: 1H-pyrrolo[2,3-b]pyridine +Compound Success: NC1=NC=CC=N1 , IUPAC Name: 2-aminopyrimidine +Compound Success: CC1=CC=C(N=CN2)C2=C1 , IUPAC Name: 6-methyl-1H-benzoimidazole +Compound Success: CC(C(F)(F)F)(C)C1=CC=NO1 , IUPAC Name: 5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazole +Compound Success: O=S(C)(N)=O , IUPAC Name: methanesulfonamide +Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene +Compound Success: C12=CC=CC=C1N=CN2 , IUPAC Name: benzoimidazole +Compound Success: C=C1CCC2=C1C=CC=C2 , IUPAC Name: 1-methyleneindan +Compound Success: CC(C)(C)C1=NC=CS1 , IUPAC Name: 2-(tert-butyl)thiazole +Compound Success: FC(F)(F)C1=CC=NC=C1 , IUPAC Name: 4-(trifluoromethyl)pyridine +Compound Success: ClC1=CC=CC=C1 , IUPAC Name: chlorobenzene +Compound Success: CSC1=CC=CC=C1 , IUPAC Name: methyl(phenyl)sulfane +Compound Success: C12=CC=CC=C1CNC=N2 , IUPAC Name: 3,4-dihydroquinazoline +Compound Success: C12=CC=CC=C1[N]C=N2 , IUPAC Name: benzoimidazole +Compound Success: C12=CC=CC=C1CNC2 , IUPAC Name: isoindoline +Compound Success: C1CCCCO1 , IUPAC Name: tetrahydro-2H-pyran +Compound Success: FC(F)(F)C1=CC=CC=C1 , IUPAC Name: (trifluoromethyl)benzene diff --git a/tests/cgenff/global_chem_test/total_failed.log b/tests/cgenff/global_chem_test/total_failed.log new file mode 100644 index 00000000..7c6b2d3f --- /dev/null +++ b/tests/cgenff/global_chem_test/total_failed.log @@ -0,0 +1,81 @@ +Compound Failed: C(Cl)(Cl)Cl , IUPAC Name: chloroform +Compound Failed: O([Si](C)(C)C)[Si](C)(C)C , IUPAC Name: hexamethyldisiloxane +Compound Failed: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C , IUPAC Name: silicon +Compound Failed: FC(Cl)(C(F)(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(S(=O)(O[K])=O)F)F)F , IUPAC Name: 6:2 +Compound Failed: C1=CC=C1 , IUPAC Name: cyclobutadiene +Compound Failed: OS(=O)(=S)O , IUPAC Name: thiosulfate +Compound Failed: F , IUPAC Name: fluorine +Compound Failed: Br , IUPAC Name: bromine +Compound Failed: CC=C=C(C)C , IUPAC Name: 2-methylpenta-2,3-diene +Compound Failed: O=C=C(N)SC1=CC=CC=C1 , IUPAC Name: imino[1-oxo-2-(phenylsulfanyl)ethylene] +Compound Failed: [H]O[SiH](C)C1=CC=CC=C1 , IUPAC Name: methylphenylsiloxane +Compound Failed: [CH]C1=NC=CC(Cl)=C1C2=CC=CN=C2 , IUPAC Name: (4-chloro[3,3′-bipyridine])methyleneCompound Success: C=C , IUPAC Name: ethene-1,2-diyl +Compound Failed: FC(C1=CC([CH]O)=CC=C1)(F)F , IUPAC Name: oxy{[3-(trifluoromethyl)phenyl]methylene} +Compound Failed: NC(C[Si](C)(C)C)=O , IUPAC Name: imino(1-oxoethylene)silanediylpropane +Compound Failed: CCO[PH2](N)OCC , IUPAC Name: diethoxyphosphazene +Compound Failed: [CH]C , IUPAC Name: methylmethylene +Compound Failed: C#N , IUPAC Name: acetonitrile +Compound Failed: O=S(C1=C(F)C=CC=C1F)=O , IUPAC Name: 1,3-difluoro-2-sulfonylbenzene +Compound Failed: O=S(N1CCCC1)=O , IUPAC Name: 1-hydrosulfonylpyrrolidine +Compound Failed: O=S(CCC)=O , IUPAC Name: sulfonylpropane +Compound Failed: I , IUPAC Name: iodine +Compound Failed: S(=O)(=O)N(C)C , IUPAC Name: N,N-dimethylsulfonic +Compound Failed: S(=O)(=O)c1ccccc1 , IUPAC Name: hydrosulfonylbenzene +Compound Failed: S(=O)(=O)c1ccc(Cl)cc1 , IUPAC Name: 1-chloro-4-hydrosulfonylbenzene +Compound Failed: P(=O)(O)O , IUPAC Name: phosphonic +Compound Failed: C(F)(F)F , IUPAC Name: fluroform +Compound Failed: S(C)(=O)=O , IUPAC Name: hydrosulfonylmethane +Compound Failed: S(N)(=O)=O , IUPAC Name: sulfonic +Compound Failed: Cl , IUPAC Name: chlorine +Compound Failed: S(=O)(=O)CC , IUPAC Name: hydrosulfonylethane +Compound Failed: C=O , IUPAC Name: formaldehyde +Compound Failed: O=S(N)=O , IUPAC Name: sulfonamide +Compound Failed: NC(C=C=C)=O , IUPAC Name: allenamide +Compound Failed: CS=O , IUPAC Name: sulfone +Compound Failed: O=S(F)=O , IUPAC Name: sulfonyl +Compound Failed: CC(C)([Si](C)(C)C)C , IUPAC Name: 2-(trimethylsilyl)isopropyl +Compound Failed: CC([Si](C1=CC=CC=C1)C2=CC=CC=C2)(C)C , IUPAC Name: tbdps +Compound Success: CC , IUPAC Name: ethyl +Compound Failed: O=CSS[C]=O , IUPAC Name: dithiasuccinoyl +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: ptmse +Compound Failed: C[S+](CCOC=O)C1=CC=CC=C1 , IUPAC Name: pms +Compound Failed: O=S(C1=C(C)C(CCC(C)(C)O2)=C2C(C)=C1C)=O , IUPAC Name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl +Compound Failed: CC(C)([Si](C)(C)C)C , IUPAC Name: tmsi +Compound Failed: O=S(C1=C(C)C(CCC(C)(C)O2)=C2C(C)=C1C)=O , IUPAC Name: pmc +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nitrobenzenesulfonyl +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: ptmse +Compound Failed: O=S(C1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C)=O , IUPAC Name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl +Compound Failed: O=S(C1=C(C)N(C)C2=C1C=CC=C2)=O , IUPAC Name: mis +Compound Failed: C=O , IUPAC Name: formyl +Compound Failed: C=O , IUPAC Name: formyl +Compound Failed: [N-]=[N+]=NCC(O)=O , IUPAC Name: alpha-azidoacids +Compound Failed: O=S(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)=O , IUPAC Name: 2,4-dinitrobenzenesulfonyl +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: trimethylsilylethyl +Compound Failed: O=S(C1=CC=C(C)C=C1)=O , IUPAC Name: p-toluenesulfonyl +Compound Failed: O=CSS[C]=O , IUPAC Name: dts +Compound Failed: O=COCN=[N+]=[N-] , IUPAC Name: azoc +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: tmse +Compound Failed: O=S(C1=C(C)C=C(OC)C(C)=C1C)=O , IUPAC Name: 4-methoxy-2,3,6-trimethylphenylsulfonyl +Compound Failed: O=S(C1=C(C)N(C)C2=C1C=CC=C2)=O , IUPAC Name: 1,2-dimethylindole-3-sulfonyl +Compound Failed: CCC[Si](C)(C)C , IUPAC Name: tmse +Compound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: (2-phenyl-2-trimethylsilyl)ethyl +Compound Failed: C[S+](CCOC=O)C1=CC=CC=C1 , IUPAC Name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate +Compound Failed: O=S(C1=C(C)C(C)=C(OC(C)(C)C2)C2=C1C)=O , IUPAC Name: pbf +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tert-butyldimethylsilylCompound Failed: CC(C1=CC=CC=C1)[Si](C)(C)C , IUPAC Name: (2-phenyl-2-trimethylsilyl)ethyl +Compound Failed: C=O , IUPAC Name: for +Compound Failed: O=S(C1=NC2=CC=CC=C2S1)=O , IUPAC Name: bts +Compound Failed: O=S(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)=O , IUPAC Name: d-nbs +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tbdms +Compound Failed: O=S(C1=C(C)C=C(OC)C(C)=C1C)=O , IUPAC Name: mtr +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nbs +Compound Failed: O=S(C1=CC=CC=C1[N+]([O-])=O)=O , IUPAC Name: o-nbs +Compound Failed: O=S(C1=CC=C(C)C=C1)=O , IUPAC Name: tos +Compound Failed: O=S(C1=NC2=CC=CC=C2S1)=O , IUPAC Name: benzothiazole-2-sulfonyl +Compound Failed: O=COCN=[N+]=[N-] , IUPAC Name: azidomethoxycarbonylCompound Failed: S=[C]O , IUPAC Name: thiocarboxy +Compound Failed: O=[C]C=CC1=CC=CC=C1 , IUPAC Name: cinnamoyl +Compound Failed: C1(C2=CC=CC=C2)=CC=CC=[C]1 , IUPAC Name: biphenylyl +Compound Failed: C[Si](C(C)(C)C)C , IUPAC Name: tbdms +Compound Failed: O=I=O , IUPAC Name: iodyl +Compound Failed: C/C=C/[C]=O , IUPAC Name: crotonoyl +Compound Failed: O=[C]CCCC[C]=O , IUPAC Name: hexanedioyl +Compound Failed: CC(C)(C)[C]=O , IUPAC Name: pivaloyl \ No newline at end of file